1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one

C15H22O3 — CID 64503606

IUPAC1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1ccc(OC)c(CCC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-15(2,3)14(16)9-6-11-10-12(17-4)7-8-13(11)18-5/h7-8,10H,6,9H2,1-5H3
InChIKeyJDRQOSGPUGONCI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.25
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one

1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one (PubChem CID 64503606) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
PubChem CID64503606
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1ccc(OC)c(CCC(=O)C(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-15(2,3)14(16)9-6-11-10-12(17-4)7-8-13(11)18-5/h7-8,10H,6,9H2,1-5H3
InChIKeyJDRQOSGPUGONCI-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2,5-dimethoxyphenyl)methyl 2,2-dimethylpropanoate
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2-(3-bromobut-3-enyl)-1,4-dimethoxybenzene
CID 24721947
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601
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N-(2-acetamidoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38004607
N-(2-aminoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 94690716
4-(2,5-dimethoxyphenyl)butanehydrazide
CID 116843562
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
N-(2-amino-2-ethylbutyl)-3-(2,5-dimethoxyphenyl)propanamide
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CID 78855932

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one (CID 64503606) is 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one is COc1ccc(OC)c(CCC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is JDRQOSGPUGONCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)14(16)9-6-11-10-12(17-4)7-8-13(11)18-5/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one?
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 250.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 64503606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).