(E)-2-heptyl-12-oxohenicos-13-enoic acid

C28H52O3 — CID 6438485

IUPAC(E)-2-heptyl-12-oxohenicos-13-enoic acid
SMILESCCCCCCC/C=C/C(=O)CCCCCCCCCC(CCCCCCC)C(=O)O
InChIInChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+
InChIKeyLMKTZOYZOYTOMH-HIXSDJFHSA-N
MW436.72 g/mol
LogP9.04
Rot. Bonds24

About (E)-2-heptyl-12-oxohenicos-13-enoic acid

(E)-2-heptyl-12-oxohenicos-13-enoic acid (PubChem CID 6438485) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is (E)-2-heptyl-12-oxohenicos-13-enoic acid.

Molecular Properties

Compound Name(E)-2-heptyl-12-oxohenicos-13-enoic acid
PubChem CID6438485
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name(E)-2-heptyl-12-oxohenicos-13-enoic acid
SMILESCCCCCCC/C=C/C(=O)CCCCCCCCCC(CCCCCCC)C(=O)O
InChIInChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+
InChIKeyLMKTZOYZOYTOMH-HIXSDJFHSA-N
XLogP9.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-heptyl-12-oxohenicos-13-enoic acid?
The IUPAC name of (E)-2-heptyl-12-oxohenicos-13-enoic acid (CID 6438485) is (E)-2-heptyl-12-oxohenicos-13-enoic acid.
What is the SMILES notation for (E)-2-heptyl-12-oxohenicos-13-enoic acid?
The canonical SMILES for (E)-2-heptyl-12-oxohenicos-13-enoic acid is CCCCCCC/C=C/C(=O)CCCCCCCCCC(CCCCCCC)C(=O)O.
What is the InChIKey of (E)-2-heptyl-12-oxohenicos-13-enoic acid?
The InChIKey is LMKTZOYZOYTOMH-HIXSDJFHSA-N. The full InChI is InChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+.
What are the key properties of (E)-2-heptyl-12-oxohenicos-13-enoic acid?
(E)-2-heptyl-12-oxohenicos-13-enoic acid has a molecular weight of 436.72 g/mol, XLogP of 9.04, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-heptyl-12-oxohenicos-13-enoic acid is sourced from PubChem (CID 6438485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).