(E)-11-oxohexadec-9-enoic acid

C16H28O3 — CID 25051582

IUPAC(E)-11-oxohexadec-9-enoic acid
SMILESCCCCCC(=O)/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C16H28O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+
InChIKeyBAKPRGJXHFEUQM-JLHYYAGUSA-N
MW268.40 g/mol
LogP4.51
Rot. Bonds13

About (E)-11-oxohexadec-9-enoic acid

(E)-11-oxohexadec-9-enoic acid (PubChem CID 25051582) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-11-oxohexadec-9-enoic acid.

Molecular Properties

Compound Name(E)-11-oxohexadec-9-enoic acid
PubChem CID25051582
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-11-oxohexadec-9-enoic acid
SMILESCCCCCC(=O)/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C16H28O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+
InChIKeyBAKPRGJXHFEUQM-JLHYYAGUSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.51
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-oxohexadec-9-enoic acid?
The IUPAC name of (E)-11-oxohexadec-9-enoic acid (CID 25051582) is (E)-11-oxohexadec-9-enoic acid.
What is the SMILES notation for (E)-11-oxohexadec-9-enoic acid?
The canonical SMILES for (E)-11-oxohexadec-9-enoic acid is CCCCCC(=O)/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-11-oxohexadec-9-enoic acid?
The InChIKey is BAKPRGJXHFEUQM-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+.
What are the key properties of (E)-11-oxohexadec-9-enoic acid?
(E)-11-oxohexadec-9-enoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-oxohexadec-9-enoic acid is sourced from PubChem (CID 25051582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).