2,2-dimethyl-7-phenylheptan-3-one

C15H22O — CID 13371233

IUPAC2,2-dimethyl-7-phenylheptan-3-one
SMILESCC(C)(C)C(=O)CCCCc1ccccc1
InChIInChI=1S/C15H22O/c1-15(2,3)14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyBQZFANPWECOSDL-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.01
Rot. Bonds5

About 2,2-dimethyl-7-phenylheptan-3-one

2,2-dimethyl-7-phenylheptan-3-one (PubChem CID 13371233) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,2-dimethyl-7-phenylheptan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-phenylheptan-3-one
PubChem CID13371233
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,2-dimethyl-7-phenylheptan-3-one
SMILESCC(C)(C)C(=O)CCCCc1ccccc1
InChIInChI=1S/C15H22O/c1-15(2,3)14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyBQZFANPWECOSDL-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
15-phenylpentadecanoic acid
CID 2737151
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-methyl-7-phenylheptan-3-one
CID 13129845
2-methyl-9-phenylnonan-3-one
CID 58366233
N-methyl-9-phenylnonanamide
CID 118028570
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
5-ethyl-5-methoxy-1-phenylheptan-4-one
CID 116747402
5-phenylpentan-2-one
CID 16701
carbonic acid;pentylbenzene
CID 157127683
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-phenylheptan-3-one?
The IUPAC name of 2,2-dimethyl-7-phenylheptan-3-one (CID 13371233) is 2,2-dimethyl-7-phenylheptan-3-one.
What is the SMILES notation for 2,2-dimethyl-7-phenylheptan-3-one?
The canonical SMILES for 2,2-dimethyl-7-phenylheptan-3-one is CC(C)(C)C(=O)CCCCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-7-phenylheptan-3-one?
The InChIKey is BQZFANPWECOSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-15(2,3)14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-phenylheptan-3-one?
2,2-dimethyl-7-phenylheptan-3-one has a molecular weight of 218.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-phenylheptan-3-one is sourced from PubChem (CID 13371233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).