28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate

C48H92O2 — CID 166098127

IUPAC28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C48H92O2/c1-4-5-6-7-8-9-10-11-23-27-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-13-15-17-19-21-24-26-29-32-35-38-41-44-47(2)3/h8-9,11,23,47H,4-7,10,12-22,24-46H2,1-3H3/b9-8-,23-11-
InChIKeyCEFULHLHFPBVCM-XDGSSHJYSA-N
MW701.26 g/mol
LogP17.14
Rot. Bonds42

About 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate

28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166098127) has the molecular formula C48H92O2 and a molecular weight of 701.26 g/mol. Its IUPAC name is 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166098127
Molecular FormulaC48H92O2
Molecular Weight701.26 g/mol
Exact Mass700.71
IUPAC Name28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C48H92O2/c1-4-5-6-7-8-9-10-11-23-27-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-13-15-17-19-21-24-26-29-32-35-38-41-44-47(2)3/h8-9,11,23,47H,4-7,10,12-22,24-46H2,1-3H3/b9-8-,23-11-
InChIKeyCEFULHLHFPBVCM-XDGSSHJYSA-N
XLogP17.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.26
LogP ≤ 517.14
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

38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
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
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
34-methylpentatriacontyl docos-13-enoate
CID 166098371

Frequently Asked Questions

What is the IUPAC name of 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166098127) is 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is CEFULHLHFPBVCM-XDGSSHJYSA-N. The full InChI is InChI=1S/C48H92O2/c1-4-5-6-7-8-9-10-11-23-27-30-33-36-39-42-45-48(49)50-46-43-40-37-34-31-28-25-22-20-18-16-14-12-13-15-17-19-21-24-26-29-32-35-38-41-44-47(2)3/h8-9,11,23,47H,4-7,10,12-22,24-46H2,1-3H3/b9-8-,23-11-.
What are the key properties of 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate?
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 701.26 g/mol, XLogP of 17.14, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166098127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).