2-prop-2-enyloctadecanoic acid

C21H40O2 — CID 54468209

IUPAC2-prop-2-enyloctadecanoic acid
SMILESC=CCC(CCCCCCCCCCCCCCCC)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/h4,20H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyXGLMPCFXTITPAY-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.13
Rot. Bonds18

About 2-prop-2-enyloctadecanoic acid

2-prop-2-enyloctadecanoic acid (PubChem CID 54468209) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2-prop-2-enyloctadecanoic acid.

Molecular Properties

Compound Name2-prop-2-enyloctadecanoic acid
PubChem CID54468209
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2-prop-2-enyloctadecanoic acid
SMILESC=CCC(CCCCCCCCCCCCCCCC)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/h4,20H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyXGLMPCFXTITPAY-UHFFFAOYSA-N
XLogP7.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
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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Related Compounds

2-pentyldec-9-enoic acid
CID 175975601
2-prop-2-enyldodec-11-enoic acid
CID 88827199
2-prop-2-enyldec-9-enoic acid
CID 90413259
2-but-3-enyldecanoic acid;sulfane
CID 174631215
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyloctadecanoic acid?
The IUPAC name of 2-prop-2-enyloctadecanoic acid (CID 54468209) is 2-prop-2-enyloctadecanoic acid.
What is the SMILES notation for 2-prop-2-enyloctadecanoic acid?
The canonical SMILES for 2-prop-2-enyloctadecanoic acid is C=CCC(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-prop-2-enyloctadecanoic acid?
The InChIKey is XGLMPCFXTITPAY-UHFFFAOYSA-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/h4,20H,2-3,5-19H2,1H3,(H,22,23).
What are the key properties of 2-prop-2-enyloctadecanoic acid?
2-prop-2-enyloctadecanoic acid has a molecular weight of 324.55 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyloctadecanoic acid is sourced from PubChem (CID 54468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).