(E)-11-oxooctadec-12-enoic acid

C18H32O3 — CID 44543287

IUPAC(E)-11-oxooctadec-12-enoic acid
SMILESCCCCC/C=C/C(=O)CCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyITRZNVYXOFOBRV-SDNWHVSQSA-N
MW296.45 g/mol
LogP5.29
Rot. Bonds15

About (E)-11-oxooctadec-12-enoic acid

(E)-11-oxooctadec-12-enoic acid (PubChem CID 44543287) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (E)-11-oxooctadec-12-enoic acid.

Molecular Properties

Compound Name(E)-11-oxooctadec-12-enoic acid
PubChem CID44543287
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(E)-11-oxooctadec-12-enoic acid
SMILESCCCCC/C=C/C(=O)CCCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyITRZNVYXOFOBRV-SDNWHVSQSA-N
XLogP5.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.29
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)-11-oxooctadec-12-enoic acid?
The IUPAC name of (E)-11-oxooctadec-12-enoic acid (CID 44543287) is (E)-11-oxooctadec-12-enoic acid.
What is the SMILES notation for (E)-11-oxooctadec-12-enoic acid?
The canonical SMILES for (E)-11-oxooctadec-12-enoic acid is CCCCC/C=C/C(=O)CCCCCCCCCC(=O)O.
What is the InChIKey of (E)-11-oxooctadec-12-enoic acid?
The InChIKey is ITRZNVYXOFOBRV-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+.
What are the key properties of (E)-11-oxooctadec-12-enoic acid?
(E)-11-oxooctadec-12-enoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-oxooctadec-12-enoic acid is sourced from PubChem (CID 44543287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).