docos-4-enoic acid

C22H42O2 — CID 56621449

IUPACdocos-4-enoic acid
SMILESCCCCCCCCCCCCCCCCCC=CCCC(=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/h18-19H,2-17,20-21H2,1H3,(H,23,24)
InChIKeyFYWXXFODXMEMNQ-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.67
Rot. Bonds19

About docos-4-enoic acid

docos-4-enoic acid (PubChem CID 56621449) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is docos-4-enoic acid.

Molecular Properties

Compound Namedocos-4-enoic acid
PubChem CID56621449
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namedocos-4-enoic acid
SMILESCCCCCCCCCCCCCCCCCC=CCCC(=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/h18-19H,2-17,20-21H2,1H3,(H,23,24)
InChIKeyFYWXXFODXMEMNQ-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

heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
nonadec-4-enoic acid
CID 56637756
bis(undec-4-enoic acid);zinc
CID 172555666
icosa-4,10,14-trienoic acid
CID 162425838
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7Z,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 122651983
(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673

Frequently Asked Questions

What is the IUPAC name of docos-4-enoic acid?
The IUPAC name of docos-4-enoic acid (CID 56621449) is docos-4-enoic acid.
What is the SMILES notation for docos-4-enoic acid?
The canonical SMILES for docos-4-enoic acid is CCCCCCCCCCCCCCCCCC=CCCC(=O)O.
What is the InChIKey of docos-4-enoic acid?
The InChIKey is FYWXXFODXMEMNQ-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/h18-19H,2-17,20-21H2,1H3,(H,23,24).
What are the key properties of docos-4-enoic acid?
docos-4-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-4-enoic acid is sourced from PubChem (CID 56621449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).