2-methyl-1-(3-propoxyphenyl)butan-1-one

C14H20O2 — CID 115788060

IUPAC2-methyl-1-(3-propoxyphenyl)butan-1-one
SMILESCCCOc1cccc(C(=O)C(C)CC)c1
InChIInChI=1S/C14H20O2/c1-4-9-16-13-8-6-7-12(10-13)14(15)11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeySOAJUQVOTGRIRF-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.70
Rot. Bonds6

About 2-methyl-1-(3-propoxyphenyl)butan-1-one

2-methyl-1-(3-propoxyphenyl)butan-1-one (PubChem CID 115788060) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-methyl-1-(3-propoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-propoxyphenyl)butan-1-one
PubChem CID115788060
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-methyl-1-(3-propoxyphenyl)butan-1-one
SMILESCCCOc1cccc(C(=O)C(C)CC)c1
InChIInChI=1S/C14H20O2/c1-4-9-16-13-8-6-7-12(10-13)14(15)11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeySOAJUQVOTGRIRF-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 3-propoxybenzoate
CID 60979538
3-propoxybenzamide
CID 22311435
2-propan-2-yloxy-1-(3-propoxyphenyl)ethanone
CID 115785301
1-(3-cyclopropyloxyphenyl)-2-methylbutan-1-one
CID 114521136
methyl 2-methyl-4-oxo-4-(3-propoxyphenyl)butanoate
CID 62495797
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689
acetyl 3-propoxybenzoate
CID 54339605
N,N-dimethyl-3-propoxybenzamide
CID 28639811
2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone
CID 67835196
N-(2-hydroxyethyl)-N-pentan-3-yl-3-propoxybenzamide
CID 62920536
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propoxyphenyl)butan-1-one?
The IUPAC name of 2-methyl-1-(3-propoxyphenyl)butan-1-one (CID 115788060) is 2-methyl-1-(3-propoxyphenyl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(3-propoxyphenyl)butan-1-one?
The canonical SMILES for 2-methyl-1-(3-propoxyphenyl)butan-1-one is CCCOc1cccc(C(=O)C(C)CC)c1.
What is the InChIKey of 2-methyl-1-(3-propoxyphenyl)butan-1-one?
The InChIKey is SOAJUQVOTGRIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-9-16-13-8-6-7-12(10-13)14(15)11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of 2-methyl-1-(3-propoxyphenyl)butan-1-one?
2-methyl-1-(3-propoxyphenyl)butan-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propoxyphenyl)butan-1-one is sourced from PubChem (CID 115788060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).