1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate

C23H38O2 — CID 144690622

IUPAC1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCc1ccc(C(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc1CC
InChIInChI=1S/C23H38O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)25-21(24)20(23(7,8)9)15-22(4,5)6/h12-14,16,20H,10-11,15H2,1-9H3
InChIKeyQBPNHIRDLIGIGS-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.51
Rot. Bonds6

About 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate

1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 144690622) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID144690622
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCCc1ccc(C(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc1CC
InChIInChI=1S/C23H38O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)25-21(24)20(23(7,8)9)15-22(4,5)6/h12-14,16,20H,10-11,15H2,1-9H3
InChIKeyQBPNHIRDLIGIGS-UHFFFAOYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid
CID 144690858
1,3-dicyanopropan-2-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 143828538
4-amino-4-(3,4-diethylphenyl)-2,2-dimethylbutanamide
CID 113319108
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
1-(3,4-diethylphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 115482145
1-(3,4-diethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521255
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
[2-ethyl-4-[1-(methylcarbamoyloxy)ethyl]phenyl] acetate
CID 90719762
(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate
CID 102345880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 144690622) is 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate is CCc1ccc(C(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)cc1CC.
What is the InChIKey of 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is QBPNHIRDLIGIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)25-21(24)20(23(7,8)9)15-22(4,5)6/h12-14,16,20H,10-11,15H2,1-9H3.
What are the key properties of 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate?
1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 346.56 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 144690622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).