4-tert-butyl-1-chloro-2-hexylcyclohexane

C16H31Cl — CID 55192256

IUPAC4-tert-butyl-1-chloro-2-hexylcyclohexane
SMILESCCCCCCC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C16H31Cl/c1-5-6-7-8-9-13-12-14(16(2,3)4)10-11-15(13)17/h13-15H,5-12H2,1-4H3
InChIKeyRSYREDMGLURXPA-UHFFFAOYSA-N
MW258.88 g/mol
LogP6.03
Rot. Bonds5

About 4-tert-butyl-1-chloro-2-hexylcyclohexane

4-tert-butyl-1-chloro-2-hexylcyclohexane (PubChem CID 55192256) has the molecular formula C16H31Cl and a molecular weight of 258.88 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-hexylcyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-hexylcyclohexane
PubChem CID55192256
Molecular FormulaC16H31Cl
Molecular Weight258.88 g/mol
Exact Mass258.21
IUPAC Name4-tert-butyl-1-chloro-2-hexylcyclohexane
SMILESCCCCCCC1CC(C(C)(C)C)CCC1Cl
InChIInChI=1S/C16H31Cl/c1-5-6-7-8-9-13-12-14(16(2,3)4)10-11-15(13)17/h13-15H,5-12H2,1-4H3
InChIKeyRSYREDMGLURXPA-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.88
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexylcyclohexane?
The IUPAC name of 4-tert-butyl-1-chloro-2-hexylcyclohexane (CID 55192256) is 4-tert-butyl-1-chloro-2-hexylcyclohexane.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-hexylcyclohexane?
The canonical SMILES for 4-tert-butyl-1-chloro-2-hexylcyclohexane is CCCCCCC1CC(C(C)(C)C)CCC1Cl.
What is the InChIKey of 4-tert-butyl-1-chloro-2-hexylcyclohexane?
The InChIKey is RSYREDMGLURXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl/c1-5-6-7-8-9-13-12-14(16(2,3)4)10-11-15(13)17/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-1-chloro-2-hexylcyclohexane?
4-tert-butyl-1-chloro-2-hexylcyclohexane has a molecular weight of 258.88 g/mol, XLogP of 6.03, 5 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-hexylcyclohexane is sourced from PubChem (CID 55192256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).