4-methylidene-1-phenylmethoxyheptan-2-one

C15H20O2 — CID 163622001

IUPAC4-methylidene-1-phenylmethoxyheptan-2-one
SMILESC=C(CCC)CC(=O)COCc1ccccc1
InChIInChI=1S/C15H20O2/c1-3-7-13(2)10-15(16)12-17-11-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyHOWYVQTYPLTFKA-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.52
Rot. Bonds8

About 4-methylidene-1-phenylmethoxyheptan-2-one

4-methylidene-1-phenylmethoxyheptan-2-one (PubChem CID 163622001) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-methylidene-1-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name4-methylidene-1-phenylmethoxyheptan-2-one
PubChem CID163622001
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name4-methylidene-1-phenylmethoxyheptan-2-one
SMILESC=C(CCC)CC(=O)COCc1ccccc1
InChIInChI=1S/C15H20O2/c1-3-7-13(2)10-15(16)12-17-11-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3
InChIKeyHOWYVQTYPLTFKA-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
1-[(4-chlorophenyl)methoxy]pentan-2-one
CID 65126623
N-butyl-2-phenylmethoxyacetamide
CID 126717674
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-(phenylmethoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074338
1-phenylmethoxy-1-tritiohexan-2-one
CID 157434845
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-phenylmethoxyheptan-2-one?
The IUPAC name of 4-methylidene-1-phenylmethoxyheptan-2-one (CID 163622001) is 4-methylidene-1-phenylmethoxyheptan-2-one.
What is the SMILES notation for 4-methylidene-1-phenylmethoxyheptan-2-one?
The canonical SMILES for 4-methylidene-1-phenylmethoxyheptan-2-one is C=C(CCC)CC(=O)COCc1ccccc1.
What is the InChIKey of 4-methylidene-1-phenylmethoxyheptan-2-one?
The InChIKey is HOWYVQTYPLTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-7-13(2)10-15(16)12-17-11-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3.
What are the key properties of 4-methylidene-1-phenylmethoxyheptan-2-one?
4-methylidene-1-phenylmethoxyheptan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-phenylmethoxyheptan-2-one is sourced from PubChem (CID 163622001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).