1-phenylheptane-1,6-dione

C13H16O2 — CID 11333176

IUPAC1-phenylheptane-1,6-dione
SMILESCC(=O)CCCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(14)7-5-6-10-13(15)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeyWMQUXDYWSTWBNC-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.02
Rot. Bonds6

About 1-phenylheptane-1,6-dione

1-phenylheptane-1,6-dione (PubChem CID 11333176) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-phenylheptane-1,6-dione.

Molecular Properties

Compound Name1-phenylheptane-1,6-dione
PubChem CID11333176
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-phenylheptane-1,6-dione
SMILESCC(=O)CCCCC(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(14)7-5-6-10-13(15)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3
InChIKeyWMQUXDYWSTWBNC-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-phenylheptane-1,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylheptadecan-1-one
CID 577626
(Z)-5-methyl-1-phenyloct-5-ene-1,7-dione
CID 135076285
ethane;1-phenylpentan-1-one
CID 143728184
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
6-methyl-1-phenylheptan-1-one
CID 64505975
1,8-diphenyloctane-1,3,8-trione
CID 140639735
benzoic acid;octan-2-one
CID 174815510
18-methyl-1-phenylnonadecan-1-one
CID 141198244
N,N-dimethyl-8-oxo-8-phenyloctanamide
CID 58982119

Frequently Asked Questions

What is the IUPAC name of 1-phenylheptane-1,6-dione?
The IUPAC name of 1-phenylheptane-1,6-dione (CID 11333176) is 1-phenylheptane-1,6-dione.
What is the SMILES notation for 1-phenylheptane-1,6-dione?
The canonical SMILES for 1-phenylheptane-1,6-dione is CC(=O)CCCCC(=O)c1ccccc1.
What is the InChIKey of 1-phenylheptane-1,6-dione?
The InChIKey is WMQUXDYWSTWBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(14)7-5-6-10-13(15)12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3.
What are the key properties of 1-phenylheptane-1,6-dione?
1-phenylheptane-1,6-dione has a molecular weight of 204.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptane-1,6-dione is sourced from PubChem (CID 11333176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).