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

C13H18O2 — CID 104845056

IUPAC4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
SMILESCOCC(C)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(9-15-3)11(2)13(14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeySDOSEDHVZRWVNQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.79
Rot. Bonds5

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

4-methoxy-2,3-dimethyl-1-phenylbutan-1-one (PubChem CID 104845056) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
PubChem CID104845056
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
SMILESCOCC(C)C(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-10(9-15-3)11(2)13(14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeySDOSEDHVZRWVNQ-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
benzoyl benzenecarboperoxoate;1-methoxypropan-2-ol
CID 174908921
2-[2-methoxyethyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 82952096
2-fluoro-3-methyl-1-phenylpentan-1-one
CID 10965397
3-benzoyl-4-methyl-5-oxo-5-phenylpentanoic acid
CID 154110308
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The IUPAC name of 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one (CID 104845056) is 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The canonical SMILES for 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one is COCC(C)C(C)C(=O)c1ccccc1.
What is the InChIKey of 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
The InChIKey is SDOSEDHVZRWVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(9-15-3)11(2)13(14)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one?
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dimethyl-1-phenylbutan-1-one is sourced from PubChem (CID 104845056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).