5-butyloctadec-9-enoic acid

C22H42O2 — CID 57247425

IUPAC5-butyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCC(CCCC)CCCC(=O)O
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)19-16-20-22(23)24/h12-13,21H,3-11,14-20H2,1-2H3,(H,23,24)
InChIKeyCQIKJKLFNJISQP-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.52
Rot. Bonds18

About 5-butyloctadec-9-enoic acid

5-butyloctadec-9-enoic acid (PubChem CID 57247425) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 5-butyloctadec-9-enoic acid.

Molecular Properties

Compound Name5-butyloctadec-9-enoic acid
PubChem CID57247425
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name5-butyloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCC(CCCC)CCCC(=O)O
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)19-16-20-22(23)24/h12-13,21H,3-11,14-20H2,1-2H3,(H,23,24)
InChIKeyCQIKJKLFNJISQP-UHFFFAOYSA-N
XLogP7.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.52
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)-5-methyloctadec-9-enoic acid
CID 129219195
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(Z)-tricos-5-enoic acid
CID 170849785
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(Z)-tetradec-5-enoic acid
CID 5312400

Frequently Asked Questions

What is the IUPAC name of 5-butyloctadec-9-enoic acid?
The IUPAC name of 5-butyloctadec-9-enoic acid (CID 57247425) is 5-butyloctadec-9-enoic acid.
What is the SMILES notation for 5-butyloctadec-9-enoic acid?
The canonical SMILES for 5-butyloctadec-9-enoic acid is CCCCCCCCC=CCCCC(CCCC)CCCC(=O)O.
What is the InChIKey of 5-butyloctadec-9-enoic acid?
The InChIKey is CQIKJKLFNJISQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)19-16-20-22(23)24/h12-13,21H,3-11,14-20H2,1-2H3,(H,23,24).
What are the key properties of 5-butyloctadec-9-enoic acid?
5-butyloctadec-9-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyloctadec-9-enoic acid is sourced from PubChem (CID 57247425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).