1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione

C14H18O3 — CID 82129213

IUPAC1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)C(C)C)cc1C
InChIInChI=1S/C14H18O3/c1-8(2)13(15)14(16)11-6-10(4)12(17-5)7-9(11)3/h6-8H,1-5H3
InChIKeyIHWKRVIAPZAECZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.72
Rot. Bonds4

About 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione

1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione (PubChem CID 82129213) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
PubChem CID82129213
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
SMILESCOc1cc(C)c(C(=O)C(=O)C(C)C)cc1C
InChIInChI=1S/C14H18O3/c1-8(2)13(15)14(16)11-6-10(4)12(17-5)7-9(11)3/h6-8H,1-5H3
InChIKeyIHWKRVIAPZAECZ-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
methyl 2-(4-methoxy-2,5-dimethylphenyl)prop-2-enoate
CID 116843208
N-tert-butyl-2-(4-methoxy-2,5-dimethylphenyl)-2-oxoacetamide
CID 82122182
1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
CID 115797703
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione (CID 82129213) is 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione is COc1cc(C)c(C(=O)C(=O)C(C)C)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione?
The InChIKey is IHWKRVIAPZAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)13(15)14(16)11-6-10(4)12(17-5)7-9(11)3/h6-8H,1-5H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione?
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione has a molecular weight of 234.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione is sourced from PubChem (CID 82129213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).