1-methoxy-3,3-dimethyl-1-phenylbutan-2-one

C13H18O2 — CID 58533113

IUPAC1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
SMILESCOC(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(14)11(15-4)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyHOANMOVFNOKLSB-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds3

About 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one

1-methoxy-3,3-dimethyl-1-phenylbutan-2-one (PubChem CID 58533113) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
PubChem CID58533113
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
SMILESCOC(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)12(14)11(15-4)10-8-6-5-7-9-10/h5-9,11H,1-4H3
InChIKeyHOANMOVFNOKLSB-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 59883683
CID 59883683
2-methoxy-2-phenylacetate
CID 4569340
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
2-[4-[(2-methoxy-2-phenylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 119253867
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
N-(4-anilinophenyl)-2-methoxy-2-phenylacetamide
CID 75415396
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
CID 76752029
3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408
N-(2,6-difluorophenyl)-2-methoxy-2-phenylacetamide
CID 2955946
N-(4-iodophenyl)-2-methoxy-2-phenylacetamide
CID 55024606
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one?
The IUPAC name of 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one (CID 58533113) is 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one.
What is the SMILES notation for 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one?
The canonical SMILES for 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one is COC(C(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one?
The InChIKey is HOANMOVFNOKLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)12(14)11(15-4)10-8-6-5-7-9-10/h5-9,11H,1-4H3.
What are the key properties of 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one?
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3,3-dimethyl-1-phenylbutan-2-one is sourced from PubChem (CID 58533113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).