4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate

C17H26O2 — CID 142678963

IUPAC4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
SMILESCc1ccc(CCCCOC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C17H26O2/c1-13-9-10-15(12-14(13)2)8-6-7-11-19-16(18)17(3,4)5/h9-10,12H,6-8,11H2,1-5H3
InChIKeyOQZUCUXDUGSXHV-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.22
Rot. Bonds5

About 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate

4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate (PubChem CID 142678963) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
PubChem CID142678963
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
SMILESCc1ccc(CCCCOC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C17H26O2/c1-13-9-10-15(12-14(13)2)8-6-7-11-19-16(18)17(3,4)5/h9-10,12H,6-8,11H2,1-5H3
InChIKeyOQZUCUXDUGSXHV-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535
2-[4-[4-(3,4-dimethylphenyl)butyl]phenyl]-N-hydroxyacetamide
CID 90049516
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
1,2-dimethyl-4-octylbenzene
CID 14044616
2-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]acetohydrazide
CID 58181343
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate (CID 142678963) is 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate is Cc1ccc(CCCCOC(=O)C(C)(C)C)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate?
The InChIKey is OQZUCUXDUGSXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-13-9-10-15(12-14(13)2)8-6-7-11-19-16(18)17(3,4)5/h9-10,12H,6-8,11H2,1-5H3.
What are the key properties of 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate?
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate has a molecular weight of 262.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142678963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).