(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid

C21H38O2 — CID 23175818

IUPAC(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
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)/b9-8+,12-11+
InChIKeyRPMBTOFNVNWISO-MVKOLZDDSA-N
MW322.53 g/mol
LogP6.77
Rot. Bonds15

About (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid (PubChem CID 23175818) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
PubChem CID23175818
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
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)/b9-8+,12-11+
InChIKeyRPMBTOFNVNWISO-MVKOLZDDSA-N
XLogP6.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(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
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
CID 23175817
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
CID 87354134
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid?
The IUPAC name of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid (CID 23175818) is (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid.
What is the SMILES notation for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid?
The canonical SMILES for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid 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-dienoic acid?
The InChIKey is RPMBTOFNVNWISO-MVKOLZDDSA-N. 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)/b9-8+,12-11+.
What are the key properties of (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid?
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid has a molecular weight of 322.53 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid is sourced from PubChem (CID 23175818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).