ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate

C141H276O28 — CID 159660454

IUPACethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate
SMILESCCCCCCC(=O)OCC(O)CC.CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCC(=O)OCC(O)CC.CCOC(=O)CCCCCCC/C=C/CCCCCCCCO.CCOC(=O)CCCCCCC/C=C\CCCCCCCCO.CCOC(=O)CCCCCCCC1OC1CCCCCCCCO
InChIInChI=1S/C20H38O4.2C20H38O3.C16H32O3.C15H30O3.C14H28O3.C13H26O3.C12H24O3.C11H22O3/c1-2-23-20(22)16-12-8-5-7-11-15-19-18(24-19)14-10-6-3-4-9-13-17-21;2*1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21;1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2;1-3-5-6-7-8-9-10-11-12-15(17)18-13-14(16)4-2;1-3-5-6-7-8-9-10-11-14(16)17-12-13(15)4-2;1-3-5-6-7-8-9-10-13(15)16-11-12(14)4-2;1-3-5-6-7-8-9-12(14)15-10-11(13)4-2;1-3-5-6-7-8-11(13)14-9-10(12)4-2/h18-19,21H,2-17H2,1H3;2*3-4,21H,2,5-19H2,1H3;15,17H,3-14H2,1-2H3;14,16H,3-13H2,1-2H3;13,15H,3-12H2,1-2H3;12,14H,3-11H2,1-2H3;11,13H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3/b;4-3+;4-3-;;;;;;
InChIKeyMSSRCTYGVYFVCI-IUCMVHGQSA-N
MW2419.73 g/mol
LogP35.37
Rot. Bonds114

About ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate

ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate (PubChem CID 159660454) has the molecular formula C141H276O28 and a molecular weight of 2419.73 g/mol. Its IUPAC name is ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate.

Molecular Properties

Compound Nameethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate
PubChem CID159660454
Molecular FormulaC141H276O28
Molecular Weight2419.73 g/mol
Exact Mass2418.02
IUPAC Nameethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate
SMILESCCCCCCC(=O)OCC(O)CC.CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCC(=O)OCC(O)CC.CCOC(=O)CCCCCCC/C=C/CCCCCCCCO.CCOC(=O)CCCCCCC/C=C\CCCCCCCCO.CCOC(=O)CCCCCCCC1OC1CCCCCCCCO
InChIInChI=1S/C20H38O4.2C20H38O3.C16H32O3.C15H30O3.C14H28O3.C13H26O3.C12H24O3.C11H22O3/c1-2-23-20(22)16-12-8-5-7-11-15-19-18(24-19)14-10-6-3-4-9-13-17-21;2*1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21;1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2;1-3-5-6-7-8-9-10-11-12-15(17)18-13-14(16)4-2;1-3-5-6-7-8-9-10-11-14(16)17-12-13(15)4-2;1-3-5-6-7-8-9-10-13(15)16-11-12(14)4-2;1-3-5-6-7-8-9-12(14)15-10-11(13)4-2;1-3-5-6-7-8-11(13)14-9-10(12)4-2/h18-19,21H,2-17H2,1H3;2*3-4,21H,2,5-19H2,1H3;15,17H,3-14H2,1-2H3;14,16H,3-13H2,1-2H3;13,15H,3-12H2,1-2H3;12,14H,3-11H2,1-2H3;11,13H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3/b;4-3+;4-3-;;;;;;
InChIKeyMSSRCTYGVYFVCI-IUCMVHGQSA-N
XLogP35.37
TPSA431.30 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds114
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002419.73
LogP ≤ 535.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

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 ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate with MolForge

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Related Compounds

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
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
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724
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
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
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
[(2S)-2-hydroxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] 18-methylicosanoate
CID 157006120

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate?
The IUPAC name of ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate (CID 159660454) is ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate.
What is the SMILES notation for ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate?
The canonical SMILES for ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate is CCCCCCC(=O)OCC(O)CC.CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCC(=O)OCC(O)CC.CCOC(=O)CCCCCCC/C=C/CCCCCCCCO.CCOC(=O)CCCCCCC/C=C\CCCCCCCCO.CCOC(=O)CCCCCCCC1OC1CCCCCCCCO.
What is the InChIKey of ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate?
The InChIKey is MSSRCTYGVYFVCI-IUCMVHGQSA-N. The full InChI is InChI=1S/C20H38O4.2C20H38O3.C16H32O3.C15H30O3.C14H28O3.C13H26O3.C12H24O3.C11H22O3/c1-2-23-20(22)16-12-8-5-7-11-15-19-18(24-19)14-10-6-3-4-9-13-17-21;2*1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21;1-3-5-6-7-8-9-10-11-12-13-16(18)19-14-15(17)4-2;1-3-5-6-7-8-9-10-11-12-15(17)18-13-14(16)4-2;1-3-5-6-7-8-9-10-11-14(16)17-12-13(15)4-2;1-3-5-6-7-8-9-10-13(15)16-11-12(14)4-2;1-3-5-6-7-8-9-12(14)15-10-11(13)4-2;1-3-5-6-7-8-11(13)14-9-10(12)4-2/h18-19,21H,2-17H2,1H3;2*3-4,21H,2,5-19H2,1H3;15,17H,3-14H2,1-2H3;14,16H,3-13H2,1-2H3;13,15H,3-12H2,1-2H3;12,14H,3-11H2,1-2H3;11,13H,3-10H2,1-2H3;10,12H,3-9H2,1-2H3/b;4-3+;4-3-;;;;;;.
What are the key properties of ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate?
ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate has a molecular weight of 2419.73 g/mol, XLogP of 35.37, 114 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-18-hydroxyoctadec-9-enoate;ethyl (E)-18-hydroxyoctadec-9-enoate;ethyl 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoate;2-hydroxybutyl decanoate;2-hydroxybutyl dodecanoate;2-hydroxybutyl heptanoate;2-hydroxybutyl nonanoate;2-hydroxybutyl octanoate;2-hydroxybutyl undecanoate is sourced from PubChem (CID 159660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).