(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate

C21H37O2- — CID 23175817

IUPAC(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCC(C(=O)[O-])C(C)C
InChIInChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h8-9,11-12,19-20H,4-7,10,13-18H2,1-3H3,(H,22,23)/p-1/b9-8+,12-11+
InChIKeyRPMBTOFNVNWISO-MVKOLZDDSA-M
MW321.53 g/mol
LogP5.43
Rot. Bonds15

About (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate (PubChem CID 23175817) has the molecular formula C21H37O2- and a molecular weight of 321.53 g/mol. Its IUPAC name is (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate.

Molecular Properties

Compound Name(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
PubChem CID23175817
Molecular FormulaC21H37O2-
Molecular Weight321.53 g/mol
Exact Mass321.28
IUPAC Name(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCC(C(=O)[O-])C(C)C
InChIInChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h8-9,11-12,19-20H,4-7,10,13-18H2,1-3H3,(H,22,23)/p-1/b9-8+,12-11+
InChIKeyRPMBTOFNVNWISO-MVKOLZDDSA-M
XLogP5.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.53
LogP ≤ 55.43
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

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
2-methylicosa-11,14-dienamide
CID 175746328
2,3-dioctadecylbutanedioate
CID 21183582
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
(E)-2-propan-2-ylnon-4-enoate
CID 90471183
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate?
The IUPAC name of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate (CID 23175817) is (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate.
What is the SMILES notation for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate?
The canonical SMILES for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCC(C(=O)[O-])C(C)C.
What is the InChIKey of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate?
The InChIKey is RPMBTOFNVNWISO-MVKOLZDDSA-M. The full InChI is InChI=1S/C21H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h8-9,11-12,19-20H,4-7,10,13-18H2,1-3H3,(H,22,23)/p-1/b9-8+,12-11+.
What are the key properties of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate?
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate has a molecular weight of 321.53 g/mol, XLogP of 5.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoate is sourced from PubChem (CID 23175817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).