1-methoxy-4,4-dimethyl-2-phenylhexan-3-one

C15H22O2 — CID 70904640

IUPAC1-methoxy-4,4-dimethyl-2-phenylhexan-3-one
SMILESCCC(C)(C)C(=O)C(COC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-5-15(2,3)14(16)13(11-17-4)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
InChIKeyNNPLWRYJKNVWNA-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.42
Rot. Bonds6

About 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one

1-methoxy-4,4-dimethyl-2-phenylhexan-3-one (PubChem CID 70904640) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one.

Molecular Properties

Compound Name1-methoxy-4,4-dimethyl-2-phenylhexan-3-one
PubChem CID70904640
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-methoxy-4,4-dimethyl-2-phenylhexan-3-one
SMILESCCC(C)(C)C(=O)C(COC)c1ccccc1
InChIInChI=1S/C15H22O2/c1-5-15(2,3)14(16)13(11-17-4)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3
InChIKeyNNPLWRYJKNVWNA-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-2-phenylhexan-3-one
CID 103466352
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
CID 76752029
2-[fluoro(phenyl)methyl]-2-methylbutanamide
CID 66580068
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
benzene;2-methoxy-1-phenylethanol
CID 174622919
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
methyl 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoate
CID 65106276
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
CID 91560217
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one?
The IUPAC name of 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one (CID 70904640) is 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one.
What is the SMILES notation for 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one?
The canonical SMILES for 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one is CCC(C)(C)C(=O)C(COC)c1ccccc1.
What is the InChIKey of 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one?
The InChIKey is NNPLWRYJKNVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-15(2,3)14(16)13(11-17-4)12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3.
What are the key properties of 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one?
1-methoxy-4,4-dimethyl-2-phenylhexan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,4-dimethyl-2-phenylhexan-3-one is sourced from PubChem (CID 70904640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).