nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate

C38H72O2 — CID 174214935

IUPACnonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCC(C)C
InChIInChI=1S/C38H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-40-38(39)35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37(2)3/h15-16,22,25,37H,4-14,17-21,23-24,26-36H2,1-3H3/b16-15-,25-22-
InChIKeyAAEVWOMNKPNURS-MVANJYOGSA-N
MW560.99 g/mol
LogP13.24
Rot. Bonds32

About nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate

nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate (PubChem CID 174214935) has the molecular formula C38H72O2 and a molecular weight of 560.99 g/mol. Its IUPAC name is nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate.

Molecular Properties

Compound Namenonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
PubChem CID174214935
Molecular FormulaC38H72O2
Molecular Weight560.99 g/mol
Exact Mass560.55
IUPAC Namenonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCC(C)C
InChIInChI=1S/C38H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-40-38(39)35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37(2)3/h15-16,22,25,37H,4-14,17-21,23-24,26-36H2,1-3H3/b16-15-,25-22-
InChIKeyAAEVWOMNKPNURS-MVANJYOGSA-N
XLogP13.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
10-methylundecyl octadec-9-enoate
CID 54249293
38-methylnonatriacontyl icos-13-enoate
CID 170564197
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371

Frequently Asked Questions

What is the IUPAC name of nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate?
The IUPAC name of nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate (CID 174214935) is nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate.
What is the SMILES notation for nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate?
The canonical SMILES for nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate is CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCC(C)C.
What is the InChIKey of nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate?
The InChIKey is AAEVWOMNKPNURS-MVANJYOGSA-N. The full InChI is InChI=1S/C38H72O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-40-38(39)35-32-29-26-23-20-17-15-16-19-22-25-28-31-34-37(2)3/h15-16,22,25,37H,4-14,17-21,23-24,26-36H2,1-3H3/b16-15-,25-22-.
What are the key properties of nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate?
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate has a molecular weight of 560.99 g/mol, XLogP of 13.24, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate is sourced from PubChem (CID 174214935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).