4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid

C23H40O2 — CID 144690858

IUPAC4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid
SMILESCCc1ccc(C(C)C(CC(C)(C)C)C(C)(C)C)cc1CC.O=CO
InChIInChI=1S/C22H38.CH2O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)20(22(7,8)9)15-21(4,5)6;2-1-3/h12-14,16,20H,10-11,15H2,1-9H3;1H,(H,2,3)
InChIKeyQGXACYZNSHUHMF-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.71
Rot. Bonds5

About 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid

4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid (PubChem CID 144690858) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid
PubChem CID144690858
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid
SMILESCCc1ccc(C(C)C(CC(C)(C)C)C(C)(C)C)cc1CC.O=CO
InChIInChI=1S/C22H38.CH2O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)20(22(7,8)9)15-21(4,5)6;2-1-3/h12-14,16,20H,10-11,15H2,1-9H3;1H,(H,2,3)
InChIKeyQGXACYZNSHUHMF-UHFFFAOYSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethylphenyl)ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 144690622
1-(3,4-diethylphenyl)propan-1-ol
CID 115482676
1-(3,4-diethylphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 115482145
4-amino-4-(3,4-diethylphenyl)-2,2-dimethylbutanamide
CID 113319108
1-(3,4-diethylphenyl)-2-methylsulfonylpropan-1-ol
CID 104521255
4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
CID 115482880
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023
2-(3,4-diethylphenyl)-2-methylpropan-1-ol
CID 117295283
(3,4-diethylphenyl)-(oxolan-2-yl)methanol
CID 113319177
(3,4-diethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115482596
1-(3,4-diethylphenyl)-2-methylsulfonylethanol
CID 113319164

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid?
The IUPAC name of 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid (CID 144690858) is 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid.
What is the SMILES notation for 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid?
The canonical SMILES for 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid is CCc1ccc(C(C)C(CC(C)(C)C)C(C)(C)C)cc1CC.O=CO.
What is the InChIKey of 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid?
The InChIKey is QGXACYZNSHUHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38.CH2O2/c1-10-17-12-13-19(14-18(17)11-2)16(3)20(22(7,8)9)15-21(4,5)6;2-1-3/h12-14,16,20H,10-11,15H2,1-9H3;1H,(H,2,3).
What are the key properties of 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid?
4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid has a molecular weight of 348.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5,5-dimethylhexan-2-yl)-1,2-diethylbenzene;formic acid is sourced from PubChem (CID 144690858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).