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

C190H370O35 — CID 158677102

IUPAC2-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
SMILESCCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC1OC1CCCCCCCCO.CCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C22H42O5.2C22H42O4.2C22H42O3.C20H40O5.2C20H40O4.C20H40O3/c1-2-19(24)18-26-22(25)16-12-8-5-7-11-15-21-20(27-21)14-10-6-3-4-9-13-17-23;2*1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2;1-3-5-6-10-13-18(22)19(23)14-11-8-7-9-12-15-20(24)25-16-17(21)4-2;1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-18-19(21)4-2/h19-21,23-24H,2-18H2,1H3;2*3-4,21,23-24H,2,5-20H2,1H3;2*11-12,21,23H,3-10,13-20H2,1-2H3;17-19,21-23H,3-16H2,1-2H3;2*18-19,21-22H,3-17H2,1-2H3;19,21H,3-18H2,1-2H3/b;4-3+;4-3-;12-11+;12-11-;;;;
InChIKeyIEQSSUOVZZNISF-IIWOWCCUSA-N
MW3215.01 g/mol
LogP46.83
Rot. Bonds161

About 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

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 (PubChem CID 158677102) has the molecular formula C190H370O35 and a molecular weight of 3215.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158677102
Molecular FormulaC190H370O35
Molecular Weight3215.01 g/mol
Exact Mass3212.72
IUPAC Name2-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
SMILESCCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC1OC1CCCCCCCCO.CCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCC(=O)OCC(O)CC
InChIInChI=1S/C22H42O5.2C22H42O4.2C22H42O3.C20H40O5.2C20H40O4.C20H40O3/c1-2-19(24)18-26-22(25)16-12-8-5-7-11-15-21-20(27-21)14-10-6-3-4-9-13-17-23;2*1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2;1-3-5-6-10-13-18(22)19(23)14-11-8-7-9-12-15-20(24)25-16-17(21)4-2;1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-18-19(21)4-2/h19-21,23-24H,2-18H2,1H3;2*3-4,21,23-24H,2,5-20H2,1H3;2*11-12,21,23H,3-10,13-20H2,1-2H3;17-19,21-23H,3-16H2,1-2H3;2*18-19,21-22H,3-17H2,1-2H3;19,21H,3-18H2,1-2H3/b;4-3+;4-3-;12-11+;12-11-;;;;
InChIKeyIEQSSUOVZZNISF-IIWOWCCUSA-N
XLogP46.83
TPSA572.91 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds161
Heavy Atoms225
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003215.01
LogP ≤ 546.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC1OC1CCCCCCCCO.CCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)CC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCC(=O)OCC(O)CC.
What is the InChIKey of 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?
The InChIKey is IEQSSUOVZZNISF-IIWOWCCUSA-N. The full InChI is InChI=1S/C22H42O5.2C22H42O4.2C22H42O3.C20H40O5.2C20H40O4.C20H40O3/c1-2-19(24)18-26-22(25)16-12-8-5-7-11-15-21-20(27-21)14-10-6-3-4-9-13-17-23;2*1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2;1-3-5-6-10-13-18(22)19(23)14-11-8-7-9-12-15-20(24)25-16-17(21)4-2;1-3-5-6-11-14-19(22)15-12-9-7-8-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-8-11-14-19(22)15-12-9-7-10-13-16-20(23)24-17-18(21)4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-18-19(21)4-2/h19-21,23-24H,2-18H2,1H3;2*3-4,21,23-24H,2,5-20H2,1H3;2*11-12,21,23H,3-10,13-20H2,1-2H3;17-19,21-23H,3-16H2,1-2H3;2*18-19,21-22H,3-17H2,1-2H3;19,21H,3-18H2,1-2H3/b;4-3+;4-3-;12-11+;12-11-;;;;.
What are the key properties of 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?
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 has a molecular weight of 3215.01 g/mol, XLogP of 46.83, 161 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158677102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).