5-ethyl-2-methyl-5-phenylhept-1-en-4-one

C16H22O — CID 79179964

IUPAC5-ethyl-2-methyl-5-phenylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C16H22O/c1-5-16(6-2,15(17)12-13(3)4)14-10-8-7-9-11-14/h7-11H,3,5-6,12H2,1-2,4H3
InChIKeyLSHQBJGMOHXPTR-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.28
Rot. Bonds6

About 5-ethyl-2-methyl-5-phenylhept-1-en-4-one

5-ethyl-2-methyl-5-phenylhept-1-en-4-one (PubChem CID 79179964) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-ethyl-2-methyl-5-phenylhept-1-en-4-one.

Molecular Properties

Compound Name5-ethyl-2-methyl-5-phenylhept-1-en-4-one
PubChem CID79179964
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name5-ethyl-2-methyl-5-phenylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(CC)(CC)c1ccccc1
InChIInChI=1S/C16H22O/c1-5-16(6-2,15(17)12-13(3)4)14-10-8-7-9-11-14/h7-11H,3,5-6,12H2,1-2,4H3
InChIKeyLSHQBJGMOHXPTR-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-4-phenylhexan-3-one
CID 63083231
4-ethyl-1-methoxy-4-phenylhexan-3-one
CID 114992026
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
ethyl 5-ethyl-4-oxo-5-phenylheptanoate
CID 66323607
2-methyl-3-phenylpent-1-en-3-ol
CID 79189457
N-(2-amino-2-methylpropyl)-2-ethyl-2-phenylbutanamide;hydrochloride
CID 119627567
3-butyl-3-phenylheptan-2-one
CID 11776692
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
2-methyl-5-methylidene-2-phenylheptan-3-one
CID 66044807
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpent-4-enoic acid
CID 70257743

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-5-phenylhept-1-en-4-one?
The IUPAC name of 5-ethyl-2-methyl-5-phenylhept-1-en-4-one (CID 79179964) is 5-ethyl-2-methyl-5-phenylhept-1-en-4-one.
What is the SMILES notation for 5-ethyl-2-methyl-5-phenylhept-1-en-4-one?
The canonical SMILES for 5-ethyl-2-methyl-5-phenylhept-1-en-4-one is C=C(C)CC(=O)C(CC)(CC)c1ccccc1.
What is the InChIKey of 5-ethyl-2-methyl-5-phenylhept-1-en-4-one?
The InChIKey is LSHQBJGMOHXPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-5-16(6-2,15(17)12-13(3)4)14-10-8-7-9-11-14/h7-11H,3,5-6,12H2,1-2,4H3.
What are the key properties of 5-ethyl-2-methyl-5-phenylhept-1-en-4-one?
5-ethyl-2-methyl-5-phenylhept-1-en-4-one has a molecular weight of 230.35 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-5-phenylhept-1-en-4-one is sourced from PubChem (CID 79179964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).