(E)-2-heptyl-10-oxononadec-11-enoic acid

C26H48O3 — CID 6438484

IUPAC(E)-2-heptyl-10-oxononadec-11-enoic acid
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(CCCCCCC)C(=O)O
InChIInChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+
InChIKeyMZFOIBHOHIMICN-RELWKKBWSA-N
MW408.67 g/mol
LogP8.26
Rot. Bonds22

About (E)-2-heptyl-10-oxononadec-11-enoic acid

(E)-2-heptyl-10-oxononadec-11-enoic acid (PubChem CID 6438484) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is (E)-2-heptyl-10-oxononadec-11-enoic acid.

Molecular Properties

Compound Name(E)-2-heptyl-10-oxononadec-11-enoic acid
PubChem CID6438484
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name(E)-2-heptyl-10-oxononadec-11-enoic acid
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(CCCCCCC)C(=O)O
InChIInChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+
InChIKeyMZFOIBHOHIMICN-RELWKKBWSA-N
XLogP8.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 58.26
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-10-oxononadec-11-enoic acid?
The IUPAC name of (E)-2-heptyl-10-oxononadec-11-enoic acid (CID 6438484) is (E)-2-heptyl-10-oxononadec-11-enoic acid.
What is the SMILES notation for (E)-2-heptyl-10-oxononadec-11-enoic acid?
The canonical SMILES for (E)-2-heptyl-10-oxononadec-11-enoic acid is CCCCCCC/C=C/C(=O)CCCCCCCC(CCCCCCC)C(=O)O.
What is the InChIKey of (E)-2-heptyl-10-oxononadec-11-enoic acid?
The InChIKey is MZFOIBHOHIMICN-RELWKKBWSA-N. The full InChI is InChI=1S/C26H48O3/c1-3-5-7-9-10-14-18-22-25(27)23-19-15-11-13-17-21-24(26(28)29)20-16-12-8-6-4-2/h18,22,24H,3-17,19-21,23H2,1-2H3,(H,28,29)/b22-18+.
What are the key properties of (E)-2-heptyl-10-oxononadec-11-enoic acid?
(E)-2-heptyl-10-oxononadec-11-enoic acid has a molecular weight of 408.67 g/mol, XLogP of 8.26, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-heptyl-10-oxononadec-11-enoic acid is sourced from PubChem (CID 6438484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).