heptacos-5-enoic acid

C27H52O2 — CID 169277466

IUPACheptacos-5-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=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/h22-23H,2-21,24-26H2,1H3,(H,28,29)
InChIKeyNECFNTFDKWNGAD-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.62
Rot. Bonds24

About heptacos-5-enoic acid

heptacos-5-enoic acid (PubChem CID 169277466) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is heptacos-5-enoic acid.

Molecular Properties

Compound Nameheptacos-5-enoic acid
PubChem CID169277466
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameheptacos-5-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC=CCCCC(=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/h22-23H,2-21,24-26H2,1H3,(H,28,29)
InChIKeyNECFNTFDKWNGAD-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

(Z)-tetradec-5-enoic acid
CID 5312400
(Z)-tricos-5-enoic acid
CID 170849785
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993
icos-14-enoic acid
CID 53394634
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of heptacos-5-enoic acid?
The IUPAC name of heptacos-5-enoic acid (CID 169277466) is heptacos-5-enoic acid.
What is the SMILES notation for heptacos-5-enoic acid?
The canonical SMILES for heptacos-5-enoic acid is CCCCCCCCCCCCCCCCCCCCCC=CCCCC(=O)O.
What is the InChIKey of heptacos-5-enoic acid?
The InChIKey is NECFNTFDKWNGAD-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/h22-23H,2-21,24-26H2,1H3,(H,28,29).
What are the key properties of heptacos-5-enoic acid?
heptacos-5-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-5-enoic acid is sourced from PubChem (CID 169277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).