docos-14-enoic acid

C22H42O2 — CID 54090186

IUPACdocos-14-enoic acid
SMILESCCCCCCCC=CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h8-9H,2-7,10-21H2,1H3,(H,23,24)
InChIKeyMTHLEQRYTJWJKJ-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.67
Rot. Bonds19

About docos-14-enoic acid

docos-14-enoic acid (PubChem CID 54090186) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is docos-14-enoic acid.

Molecular Properties

Compound Namedocos-14-enoic acid
PubChem CID54090186
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namedocos-14-enoic acid
SMILESCCCCCCCC=CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h8-9H,2-7,10-21H2,1H3,(H,23,24)
InChIKeyMTHLEQRYTJWJKJ-UHFFFAOYSA-N
XLogP7.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.67
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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
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
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of docos-14-enoic acid?
The IUPAC name of docos-14-enoic acid (CID 54090186) is docos-14-enoic acid.
What is the SMILES notation for docos-14-enoic acid?
The canonical SMILES for docos-14-enoic acid is CCCCCCCC=CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docos-14-enoic acid?
The InChIKey is MTHLEQRYTJWJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h8-9H,2-7,10-21H2,1H3,(H,23,24).
What are the key properties of docos-14-enoic acid?
docos-14-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.67, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docos-14-enoic acid is sourced from PubChem (CID 54090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).