1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene

C18H29Cl — CID 63833834

IUPAC1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene
SMILESCC(CC(Cl)c1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H29Cl/c1-13(17(2,3)4)12-16(19)14-8-10-15(11-9-14)18(5,6)7/h8-11,13,16H,12H2,1-7H3
InChIKeyPYQQPGHVAOBQIR-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.34
Rot. Bonds3

About 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene

1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene (PubChem CID 63833834) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene
PubChem CID63833834
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene
SMILESCC(CC(Cl)c1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H29Cl/c1-13(17(2,3)4)12-16(19)14-8-10-15(11-9-14)18(5,6)7/h8-11,13,16H,12H2,1-7H3
InChIKeyPYQQPGHVAOBQIR-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921
3-(4-tert-butylphenyl)-3-chloropropanoic acid
CID 82366777
2-(4-tert-butylphenyl)-2-chloro-N,N-diethylethanamine
CID 82214707
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
CID 82214702
4-[2-(4-tert-butylphenyl)-2-chloroethyl]pyridine
CID 66459574
3,4,4-trimethyl-1-[4-(trifluoromethyl)phenyl]pentan-1-amine
CID 115852178
1-(4-tert-butylphenyl)propane-1,2-diamine
CID 20546388
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
1-(4-tert-butylphenyl)-3-methylpentan-1-amine
CID 114874175
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene?
The IUPAC name of 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene (CID 63833834) is 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene is CC(CC(Cl)c1ccc(C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene?
The InChIKey is PYQQPGHVAOBQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-13(17(2,3)4)12-16(19)14-8-10-15(11-9-14)18(5,6)7/h8-11,13,16H,12H2,1-7H3.
What are the key properties of 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene?
1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene has a molecular weight of 280.88 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1-chloro-3,4,4-trimethylpentyl)benzene is sourced from PubChem (CID 63833834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).