1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one

C15H22O3 — CID 114970067

IUPAC1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1cccc(OC)c1C(=O)CCC(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)10-9-11(16)14-12(17-4)7-6-8-13(14)18-5/h6-8H,9-10H2,1-5H3
InChIKeyNIGPXCUBVKSFRJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.71
Rot. Bonds5

About 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one

1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one (PubChem CID 114970067) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
PubChem CID114970067
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
SMILESCOc1cccc(OC)c1C(=O)CCC(C)(C)C
InChIInChI=1S/C15H22O3/c1-15(2,3)10-9-11(16)14-12(17-4)7-6-8-13(14)18-5/h6-8H,9-10H2,1-5H3
InChIKeyNIGPXCUBVKSFRJ-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-(2,6-dimethoxyphenyl)-4-methoxypentan-1-one
CID 105134620
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
1-(2-methoxy-6-methylphenyl)pentan-1-one
CID 83950102
1-(3-methoxythiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114969997
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
lithium [3-(2-chloro-6-methoxyphenyl)-3-oxopropyl]phosphanide
CID 141023114
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
4-[(2,6-dimethoxybenzoyl)amino]-4-methylpentanoic acid
CID 62041534

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one (CID 114970067) is 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one is COc1cccc(OC)c1C(=O)CCC(C)(C)C.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one?
The InChIKey is NIGPXCUBVKSFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)10-9-11(16)14-12(17-4)7-6-8-13(14)18-5/h6-8H,9-10H2,1-5H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one?
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114970067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).