3,5-dimethyl-3-phenylhex-5-en-2-one

C14H18O — CID 59318271

IUPAC3,5-dimethyl-3-phenylhex-5-en-2-one
SMILESC=C(C)CC(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-11(2)10-14(4,12(3)15)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3
InChIKeyXTJDLLGJCGXLKP-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.50
Rot. Bonds4

About 3,5-dimethyl-3-phenylhex-5-en-2-one

3,5-dimethyl-3-phenylhex-5-en-2-one (PubChem CID 59318271) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 3,5-dimethyl-3-phenylhex-5-en-2-one.

Molecular Properties

Compound Name3,5-dimethyl-3-phenylhex-5-en-2-one
PubChem CID59318271
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name3,5-dimethyl-3-phenylhex-5-en-2-one
SMILESC=C(C)CC(C)(C(C)=O)c1ccccc1
InChIInChI=1S/C14H18O/c1-11(2)10-14(4,12(3)15)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3
InChIKeyXTJDLLGJCGXLKP-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.50
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

2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
3-methyl-3-phenylhept-6-en-2-one
CID 101199283
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
3-hydroxy-N,N,5-trimethyl-3-phenylhex-5-enamide
CID 102147657
methyl (2R)-2,4-dimethyl-2-(3-phenylmethoxyphenyl)pent-4-enoate
CID 129390639
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
2-methyl-N-(2-methylprop-2-enyl)-2-phenylpropanamide
CID 114618287
5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3-phenylhex-5-en-2-one?
The IUPAC name of 3,5-dimethyl-3-phenylhex-5-en-2-one (CID 59318271) is 3,5-dimethyl-3-phenylhex-5-en-2-one.
What is the SMILES notation for 3,5-dimethyl-3-phenylhex-5-en-2-one?
The canonical SMILES for 3,5-dimethyl-3-phenylhex-5-en-2-one is C=C(C)CC(C)(C(C)=O)c1ccccc1.
What is the InChIKey of 3,5-dimethyl-3-phenylhex-5-en-2-one?
The InChIKey is XTJDLLGJCGXLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-11(2)10-14(4,12(3)15)13-8-6-5-7-9-13/h5-9H,1,10H2,2-4H3.
What are the key properties of 3,5-dimethyl-3-phenylhex-5-en-2-one?
3,5-dimethyl-3-phenylhex-5-en-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-phenylhex-5-en-2-one is sourced from PubChem (CID 59318271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).