acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate

C70H132O10 — CID 88504114

IUPACacetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.CCCCCC[C@@H](O)C/C=C\CCCCCCC(CCCC)C(=O)OC(C)=O.CCCCOC(=O)CCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C24H44O4.C24H46O4.C22H42O2/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25;1-3-4-21-28-24(26)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-27-23(2)25;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3;3-22H2,1-2H3;12-13H,3-11,14-21H2,1-2H3/b16-13-;;13-12-/t22?,23-;;/m1../s1
InChIKeyHHYZOEJKALNXOT-FNIKFVADSA-N
MW1133.82 g/mol
LogP21.00
Rot. Bonds57

About acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate

acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate (PubChem CID 88504114) has the molecular formula C70H132O10 and a molecular weight of 1133.82 g/mol. Its IUPAC name is acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nameacetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate
PubChem CID88504114
Molecular FormulaC70H132O10
Molecular Weight1133.82 g/mol
Exact Mass1132.98
IUPAC Nameacetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.CCCCCC[C@@H](O)C/C=C\CCCCCCC(CCCC)C(=O)OC(C)=O.CCCCOC(=O)CCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C24H44O4.C24H46O4.C22H42O2/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25;1-3-4-21-28-24(26)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-27-23(2)25;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3;3-22H2,1-2H3;12-13H,3-11,14-21H2,1-2H3/b16-13-;;13-12-/t22?,23-;;/m1../s1
InChIKeyHHYZOEJKALNXOT-FNIKFVADSA-N
XLogP21.00
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.82
LogP ≤ 521.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 124563043
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 87184355
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460

Frequently Asked Questions

What is the IUPAC name of acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate?
The IUPAC name of acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate (CID 88504114) is acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate.
What is the SMILES notation for acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate?
The canonical SMILES for acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.CCCCCC[C@@H](O)C/C=C\CCCCCCC(CCCC)C(=O)OC(C)=O.CCCCOC(=O)CCCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate?
The InChIKey is HHYZOEJKALNXOT-FNIKFVADSA-N. The full InChI is InChI=1S/C24H44O4.C24H46O4.C22H42O2/c1-4-6-8-15-19-23(26)20-16-13-11-9-10-12-14-18-22(17-7-5-2)24(27)28-21(3)25;1-3-4-21-28-24(26)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-22-27-23(2)25;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h13,16,22-23,26H,4-12,14-15,17-20H2,1-3H3;3-22H2,1-2H3;12-13H,3-11,14-21H2,1-2H3/b16-13-;;13-12-/t22?,23-;;/m1../s1.
What are the key properties of acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate?
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate has a molecular weight of 1133.82 g/mol, XLogP of 21.00, 57 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate;butyl 18-acetyloxyoctadecanoate;butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 88504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).