4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane

C14H27Cl — CID 63459522

IUPAC4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C14H27Cl/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15/h10-13H,6-9H2,1-5H3
InChIKeyDGYLFNFXYNHYNK-UHFFFAOYSA-N
MW230.82 g/mol
LogP5.10
Rot. Bonds2

About 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane

4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane (PubChem CID 63459522) has the molecular formula C14H27Cl and a molecular weight of 230.82 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane
PubChem CID63459522
Molecular FormulaC14H27Cl
Molecular Weight230.82 g/mol
Exact Mass230.18
IUPAC Name4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane
SMILESCC(C)CC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C14H27Cl/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15/h10-13H,6-9H2,1-5H3
InChIKeyDGYLFNFXYNHYNK-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane?
The IUPAC name of 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane (CID 63459522) is 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane is CC(C)CC1CC(C(C)(C)C)CCC1Cl.
What is the InChIKey of 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane?
The InChIKey is DGYLFNFXYNHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15/h10-13H,6-9H2,1-5H3.
What are the key properties of 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane?
4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane has a molecular weight of 230.82 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane is sourced from PubChem (CID 63459522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).