1-[(E)-3-methylhex-2-enoxy]butan-2-one

C11H20O2 — CID 134896029

IUPAC1-[(E)-3-methylhex-2-enoxy]butan-2-one
SMILESCCC/C(C)=C/COCC(=O)CC
InChIInChI=1S/C11H20O2/c1-4-6-10(3)7-8-13-9-11(12)5-2/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyLKOBBPWLVCUWIZ-JXMROGBWSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds7

About 1-[(E)-3-methylhex-2-enoxy]butan-2-one

1-[(E)-3-methylhex-2-enoxy]butan-2-one (PubChem CID 134896029) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-[(E)-3-methylhex-2-enoxy]butan-2-one.

Molecular Properties

Compound Name1-[(E)-3-methylhex-2-enoxy]butan-2-one
PubChem CID134896029
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1-[(E)-3-methylhex-2-enoxy]butan-2-one
SMILESCCC/C(C)=C/COCC(=O)CC
InChIInChI=1S/C11H20O2/c1-4-6-10(3)7-8-13-9-11(12)5-2/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyLKOBBPWLVCUWIZ-JXMROGBWSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-methylhex-2-enoxy]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylhex-2-enoxy]butan-2-one?
The IUPAC name of 1-[(E)-3-methylhex-2-enoxy]butan-2-one (CID 134896029) is 1-[(E)-3-methylhex-2-enoxy]butan-2-one.
What is the SMILES notation for 1-[(E)-3-methylhex-2-enoxy]butan-2-one?
The canonical SMILES for 1-[(E)-3-methylhex-2-enoxy]butan-2-one is CCC/C(C)=C/COCC(=O)CC.
What is the InChIKey of 1-[(E)-3-methylhex-2-enoxy]butan-2-one?
The InChIKey is LKOBBPWLVCUWIZ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-10(3)7-8-13-9-11(12)5-2/h7H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of 1-[(E)-3-methylhex-2-enoxy]butan-2-one?
1-[(E)-3-methylhex-2-enoxy]butan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylhex-2-enoxy]butan-2-one is sourced from PubChem (CID 134896029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).