(3E)-3-benzylidenepentan-2-one

C12H14O — CID 5374397

IUPAC(3E)-3-benzylidenepentan-2-one
SMILESCC/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
InChIKeyQQKHASOJMBEMJE-FMIVXFBMSA-N
MW174.24 g/mol
LogP3.07
Rot. Bonds3

About (3E)-3-benzylidenepentan-2-one

(3E)-3-benzylidenepentan-2-one (PubChem CID 5374397) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (3E)-3-benzylidenepentan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidenepentan-2-one
PubChem CID5374397
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(3E)-3-benzylidenepentan-2-one
SMILESCC/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+
InChIKeyQQKHASOJMBEMJE-FMIVXFBMSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidenepentan-2-one?
The IUPAC name of (3E)-3-benzylidenepentan-2-one (CID 5374397) is (3E)-3-benzylidenepentan-2-one.
What is the SMILES notation for (3E)-3-benzylidenepentan-2-one?
The canonical SMILES for (3E)-3-benzylidenepentan-2-one is CC/C(=C\c1ccccc1)C(C)=O.
What is the InChIKey of (3E)-3-benzylidenepentan-2-one?
The InChIKey is QQKHASOJMBEMJE-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+.
What are the key properties of (3E)-3-benzylidenepentan-2-one?
(3E)-3-benzylidenepentan-2-one has a molecular weight of 174.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidenepentan-2-one is sourced from PubChem (CID 5374397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).