docos-13-enoic acid

C66H126O6 — CID 173024393

IUPACdocos-13-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C22H42O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3*9-10H,2-8,11-21H2,1H3,(H,23,24)
InChIKeyHSMFIQMHNIKWRL-UHFFFAOYSA-N
MW1015.73 g/mol
LogP23.01
Rot. Bonds57

About docos-13-enoic acid

docos-13-enoic acid (PubChem CID 173024393) has the molecular formula C66H126O6 and a molecular weight of 1015.73 g/mol. Its IUPAC name is docos-13-enoic acid.

Molecular Properties

Compound Namedocos-13-enoic acid
PubChem CID173024393
Molecular FormulaC66H126O6
Molecular Weight1015.73 g/mol
Exact Mass1014.96
IUPAC Namedocos-13-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C22H42O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3*9-10H,2-8,11-21H2,1H3,(H,23,24)
InChIKeyHSMFIQMHNIKWRL-UHFFFAOYSA-N
XLogP23.01
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds57
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.73
LogP ≤ 523.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-13-enoic acid?
The IUPAC name of docos-13-enoic acid (CID 173024393) is docos-13-enoic acid.
What is the SMILES notation for docos-13-enoic acid?
The canonical SMILES for docos-13-enoic acid is CCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCCCCC(=O)O.
What is the InChIKey of docos-13-enoic acid?
The InChIKey is HSMFIQMHNIKWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H42O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3*9-10H,2-8,11-21H2,1H3,(H,23,24).
What are the key properties of docos-13-enoic acid?
docos-13-enoic acid has a molecular weight of 1015.73 g/mol, XLogP of 23.01, 57 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docos-13-enoic acid is sourced from PubChem (CID 173024393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).