methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate

C175H338O29 — CID 159203057

IUPACmethyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCC1OC1CCCCCCCC(=O)OC.CCCCCCCCCC(O)CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC1OC1CCCCCCO
InChIInChI=1S/C19H38O3.C19H38O2.C18H36O2.C17H34O5.C17H32O4.3C17H32O3.2C17H32O2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2;1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-20-17(19)13-9-4-2-3-7-11-15-16(21-15)12-8-5-6-10-14-18;1-3-4-5-9-12-15-16(20-15)13-10-7-6-8-11-14-17(18)19-2;2*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18,20H,3-17H2,1-2H3;3-18H2,1-2H3;3-17H2,1-2H3;15-16,18-20H,2-14H2,1H3;15-16,18H,2-14H2,1H3;15-16H,3-14H2,1-2H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;;;4-2+;4-2-;9-8+;9-8-
InChIKeyKPNLZRVMRONFPP-WAVVYQTLSA-N
MW2906.60 g/mol
LogP48.24
Rot. Bonds143

About methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate

methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate (PubChem CID 159203057) has the molecular formula C175H338O29 and a molecular weight of 2906.60 g/mol. Its IUPAC name is methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
PubChem CID159203057
Molecular FormulaC175H338O29
Molecular Weight2906.60 g/mol
Exact Mass2904.50
IUPAC Namemethyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
SMILESCCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCC1OC1CCCCCCCC(=O)OC.CCCCCCCCCC(O)CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC1OC1CCCCCCO
InChIInChI=1S/C19H38O3.C19H38O2.C18H36O2.C17H34O5.C17H32O4.3C17H32O3.2C17H32O2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2;1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-20-17(19)13-9-4-2-3-7-11-15-16(21-15)12-8-5-6-10-14-18;1-3-4-5-9-12-15-16(20-15)13-10-7-6-8-11-14-17(18)19-2;2*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18,20H,3-17H2,1-2H3;3-18H2,1-2H3;3-17H2,1-2H3;15-16,18-20H,2-14H2,1H3;15-16,18H,2-14H2,1H3;15-16H,3-14H2,1-2H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;;;4-2+;4-2-;9-8+;9-8-
InChIKeyKPNLZRVMRONFPP-WAVVYQTLSA-N
XLogP48.24
TPSA429.67 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds143
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002906.60
LogP ≤ 548.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate with MolForge

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Related Compounds

methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
ethyl 9,10-dihydroxyoctadecanoate;ethyl 9,18-dihydroxyoctadecanoate;ethyl 10,18-dihydroxyoctadecanoate;ethyl heptadecanoate;ethyl 10-hydroxyoctadecanoate;ethyl 18-hydroxyoctadecanoate;ethyl octadecanoate;ethyl (Z)-octadec-9-enoate;ethyl (E)-octadec-9-enoate;ethyl 8-(3-octyloxiran-2-yl)octanoate;ethyl 9,10,18-trihydroxyoctadecanoate;methane
CID 158772182
2-hydroxybutyl 9,10-dihydroxyhexadecanoate;2-hydroxybutyl hexadecanoate;2-hydroxybutyl 9-hydroxyhexadecanoate;2-hydroxybutyl 10-hydroxyhexadecanoate;2-hydroxybutyl (Z)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (E)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl (Z)-octadec-9-enoate;2-hydroxybutyl (E)-octadec-9-enoate
CID 158677102
1,3-dihydroxypropan-2-yl 9,10-dihydroxyoctadecanoate;1,3-dihydroxypropan-2-yl 9,18-dihydroxyoctadecanoate;1,3-dihydroxypropan-2-yl 10,18-dihydroxyoctadecanoate;1,3-dihydroxypropan-2-yl heptadecanoate;1,3-dihydroxypropan-2-yl (Z)-16-hydroxyhexadec-9-enoate;1,3-dihydroxypropan-2-yl (E)-16-hydroxyhexadec-9-enoate;1,3-dihydroxypropan-2-yl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;1,3-dihydroxypropan-2-yl 9-hydroxyoctadecanoate;1,3-dihydroxypropan-2-yl 10-hydroxyoctadecanoate;1,3-dihydroxypropan-2-yl 18-hydroxyoctadecanoate;1,3-dihydroxypropan-2-yl octadecanoate;1,3-dihydroxypropan-2-yl 8-(3-octyloxiran-2-yl)octanoate;1,3-dihydroxypropan-2-yl 9,10,18-trihydroxyoctadecanoate;methane
CID 163642248
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 157120686
ethyl 9,10-dihydroxyhexadecanoate;ethyl 9,16-dihydroxyhexadecanoate;ethyl 10,16-dihydroxyhexadecanoate;ethyl hexadecanoate;ethyl (Z)-hexadec-9-enoate;ethyl (E)-hexadec-9-enoate;ethyl 9-hydroxyhexadecanoate;ethyl 10-hydroxyhexadecanoate;ethyl 16-hydroxyhexadecanoate;ethyl (Z)-16-hydroxyhexadec-9-enoate;ethyl (E)-16-hydroxyhexadec-9-enoate;ethyl 9,10,16-trihydroxyhexadecanoate
CID 159123238
10,11-dihydroxyheptadecan-2-one;10,17-dihydroxyheptadecan-2-one;11,17-dihydroxyheptadecan-2-one;9-(3-hexyloxiran-2-yl)nonan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;17-hydroxyheptadecan-2-one;10,11,17-trihydroxyheptadecan-2-one
CID 158349783
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl (Z)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (E)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (Z)-octadec-9-enoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 167673787
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 158613924
1-hydroxybutan-2-yl 9,10-dihydroxyhexadecanoate;1-hydroxybutan-2-yl 9,16-dihydroxyhexadecanoate;1-hydroxybutan-2-yl 10,16-dihydroxyhexadecanoate;1-hydroxybutan-2-yl hexadecanoate;1-hydroxybutan-2-yl 8-(3-hexyloxiran-2-yl)octanoate;1-hydroxybutan-2-yl 9-hydroxyhexadecanoate;1-hydroxybutan-2-yl 10-hydroxyhexadecanoate;1-hydroxybutan-2-yl 16-hydroxyhexadecanoate;1-hydroxybutan-2-yl pentadecanoate;1-hydroxybutan-2-yl tetradecanoate;1-hydroxybutan-2-yl 9,10,16-trihydroxyhexadecanoate
CID 159929924

Frequently Asked Questions

What is the IUPAC name of methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate?
The IUPAC name of methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate (CID 159203057) is methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate.
What is the SMILES notation for methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate?
The canonical SMILES for methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate is CCCCCC/C=C/CCCCCCCC(=O)OC.CCCCCC/C=C\CCCCCCCC(=O)OC.CCCCCCC1OC1CCCCCCCC(=O)OC.CCCCCCCCCC(O)CCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCC(=O)OC.CCCCCCCCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCC/C=C/CCCCCCO.COC(=O)CCCCCCC/C=C\CCCCCCO.COC(=O)CCCCCCCC(O)C(O)CCCCCCO.COC(=O)CCCCCCCC1OC1CCCCCCO.
What is the InChIKey of methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate?
The InChIKey is KPNLZRVMRONFPP-WAVVYQTLSA-N. The full InChI is InChI=1S/C19H38O3.C19H38O2.C18H36O2.C17H34O5.C17H32O4.3C17H32O3.2C17H32O2/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2;1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18;1-20-17(19)13-9-4-2-3-7-11-15-16(21-15)12-8-5-6-10-14-18;1-3-4-5-9-12-15-16(20-15)13-10-7-6-8-11-14-17(18)19-2;2*1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18;2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h18,20H,3-17H2,1-2H3;3-18H2,1-2H3;3-17H2,1-2H3;15-16,18-20H,2-14H2,1H3;15-16,18H,2-14H2,1H3;15-16H,3-14H2,1-2H3;2*2,4,18H,3,5-16H2,1H3;2*8-9H,3-7,10-16H2,1-2H3/b;;;;;;4-2+;4-2-;9-8+;9-8-.
What are the key properties of methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate?
methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate has a molecular weight of 2906.60 g/mol, XLogP of 48.24, 143 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate is sourced from PubChem (CID 159203057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).