(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one

C9H16O2 — CID 15903424

IUPAC(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one
SMILESCC(=O)/C(CC(C)C)=C(\C)O
InChIInChI=1S/C9H16O2/c1-6(2)5-9(7(3)10)8(4)11/h6,10H,5H2,1-4H3/b9-7+
InChIKeyKYDFXCLSQRBQTG-VQHVLOKHSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds3

About (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one

(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one (PubChem CID 15903424) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one
PubChem CID15903424
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one
SMILESCC(=O)/C(CC(C)C)=C(\C)O
InChIInChI=1S/C9H16O2/c1-6(2)5-9(7(3)10)8(4)11/h6,10H,5H2,1-4H3/b9-7+
InChIKeyKYDFXCLSQRBQTG-VQHVLOKHSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one?
The IUPAC name of (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one (CID 15903424) is (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one.
What is the SMILES notation for (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one?
The canonical SMILES for (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one is CC(=O)/C(CC(C)C)=C(\C)O.
What is the InChIKey of (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one?
The InChIKey is KYDFXCLSQRBQTG-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(2)5-9(7(3)10)8(4)11/h6,10H,5H2,1-4H3/b9-7+.
What are the key properties of (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one?
(3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-hydroxyethylidene)-5-methylhexan-2-one is sourced from PubChem (CID 15903424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).