(E)-2-propan-2-yloctadec-9-enoic acid

C21H40O2 — CID 21159543

IUPAC(E)-2-propan-2-yloctadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C(=O)O)C(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h11-12,19-20H,4-10,13-18H2,1-3H3,(H,22,23)/b12-11+
InChIKeyBWNRXDRDSSYQOY-VAWYXSNFSA-N
MW324.55 g/mol
LogP6.99
Rot. Bonds16

About (E)-2-propan-2-yloctadec-9-enoic acid

(E)-2-propan-2-yloctadec-9-enoic acid (PubChem CID 21159543) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (E)-2-propan-2-yloctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-2-propan-2-yloctadec-9-enoic acid
PubChem CID21159543
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(E)-2-propan-2-yloctadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C(=O)O)C(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h11-12,19-20H,4-10,13-18H2,1-3H3,(H,22,23)/b12-11+
InChIKeyBWNRXDRDSSYQOY-VAWYXSNFSA-N
XLogP6.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.99
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

(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
(Z)-2-dodecan-2-yloctadec-9-enoic acid
CID 175593918
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
CID 87354134
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
CID 23175817
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148

Frequently Asked Questions

What is the IUPAC name of (E)-2-propan-2-yloctadec-9-enoic acid?
The IUPAC name of (E)-2-propan-2-yloctadec-9-enoic acid (CID 21159543) is (E)-2-propan-2-yloctadec-9-enoic acid.
What is the SMILES notation for (E)-2-propan-2-yloctadec-9-enoic acid?
The canonical SMILES for (E)-2-propan-2-yloctadec-9-enoic acid is CCCCCCCC/C=C/CCCCCCC(C(=O)O)C(C)C.
What is the InChIKey of (E)-2-propan-2-yloctadec-9-enoic acid?
The InChIKey is BWNRXDRDSSYQOY-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19(2)3)21(22)23/h11-12,19-20H,4-10,13-18H2,1-3H3,(H,22,23)/b12-11+.
What are the key properties of (E)-2-propan-2-yloctadec-9-enoic acid?
(E)-2-propan-2-yloctadec-9-enoic acid has a molecular weight of 324.55 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propan-2-yloctadec-9-enoic acid is sourced from PubChem (CID 21159543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).