(Z)-2-propyloctadec-9-enoic acid

C21H40O2 — CID 5282674

IUPAC(Z)-2-propyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CCC)C(=O)O
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-
InChIKeyQWGQAJUZRWMSJR-QXMHVHEDSA-N
MW324.55 g/mol
LogP7.13
Rot. Bonds17

About (Z)-2-propyloctadec-9-enoic acid

(Z)-2-propyloctadec-9-enoic acid (PubChem CID 5282674) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (Z)-2-propyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-propyloctadec-9-enoic acid
PubChem CID5282674
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(Z)-2-propyloctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CCC)C(=O)O
InChIInChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-
InChIKeyQWGQAJUZRWMSJR-QXMHVHEDSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.13
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-propyloctadec-9-enoic acid?
The IUPAC name of (Z)-2-propyloctadec-9-enoic acid (CID 5282674) is (Z)-2-propyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-propyloctadec-9-enoic acid?
The canonical SMILES for (Z)-2-propyloctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(CCC)C(=O)O.
What is the InChIKey of (Z)-2-propyloctadec-9-enoic acid?
The InChIKey is QWGQAJUZRWMSJR-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(18-4-2)21(22)23/h11-12,20H,3-10,13-19H2,1-2H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-2-propyloctadec-9-enoic acid?
(Z)-2-propyloctadec-9-enoic acid has a molecular weight of 324.55 g/mol, XLogP of 7.13, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-propyloctadec-9-enoic acid is sourced from PubChem (CID 5282674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).