(E)-docos-13-enoic acid

C44H84O4 — CID 87103770

IUPAC(E)-docos-13-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C22H42O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*9-10H,2-8,11-21H2,1H3,(H,23,24)/b2*10-9+
InChIKeyZJVATSUMFCZSKA-FJEDDJBMSA-N
MW677.15 g/mol
LogP15.34
Rot. Bonds38

About (E)-docos-13-enoic acid

(E)-docos-13-enoic acid (PubChem CID 87103770) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is (E)-docos-13-enoic acid.

Molecular Properties

Compound Name(E)-docos-13-enoic acid
PubChem CID87103770
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name(E)-docos-13-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C22H42O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*9-10H,2-8,11-21H2,1H3,(H,23,24)/b2*10-9+
InChIKeyZJVATSUMFCZSKA-FJEDDJBMSA-N
XLogP15.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 515.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-docos-13-enoic acid?
The IUPAC name of (E)-docos-13-enoic acid (CID 87103770) is (E)-docos-13-enoic acid.
What is the SMILES notation for (E)-docos-13-enoic acid?
The canonical SMILES for (E)-docos-13-enoic acid is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O.
What is the InChIKey of (E)-docos-13-enoic acid?
The InChIKey is ZJVATSUMFCZSKA-FJEDDJBMSA-N. The full InChI is InChI=1S/2C22H42O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2*9-10H,2-8,11-21H2,1H3,(H,23,24)/b2*10-9+.
What are the key properties of (E)-docos-13-enoic acid?
(E)-docos-13-enoic acid has a molecular weight of 677.15 g/mol, XLogP of 15.34, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-docos-13-enoic acid is sourced from PubChem (CID 87103770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).