heptacos-7-enoic acid

C27H52O2 — CID 169277112

IUPACheptacos-7-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC=CCCCCCC(=O)O
InChIInChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h20-21H,2-19,22-26H2,1H3,(H,28,29)
InChIKeyPRKFDAWTUWEAGR-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.62
Rot. Bonds24

About heptacos-7-enoic acid

heptacos-7-enoic acid (PubChem CID 169277112) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is heptacos-7-enoic acid.

Molecular Properties

Compound Nameheptacos-7-enoic acid
PubChem CID169277112
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameheptacos-7-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC=CCCCCCC(=O)O
InChIInChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h20-21H,2-19,22-26H2,1H3,(H,28,29)
InChIKeyPRKFDAWTUWEAGR-UHFFFAOYSA-N
XLogP9.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.62
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 heptacos-7-enoic acid?
The IUPAC name of heptacos-7-enoic acid (CID 169277112) is heptacos-7-enoic acid.
What is the SMILES notation for heptacos-7-enoic acid?
The canonical SMILES for heptacos-7-enoic acid is CCCCCCCCCCCCCCCCCCCC=CCCCCCC(=O)O.
What is the InChIKey of heptacos-7-enoic acid?
The InChIKey is PRKFDAWTUWEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h20-21H,2-19,22-26H2,1H3,(H,28,29).
What are the key properties of heptacos-7-enoic acid?
heptacos-7-enoic acid has a molecular weight of 408.71 g/mol, XLogP of 9.62, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacos-7-enoic acid is sourced from PubChem (CID 169277112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).