3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene

Name: 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₇ClO — CID 165136328

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene

SMILESCC1(O)CCCC(C(C)(C)C)C1.Clc1ccccc1

InChIInChI=1S/C11H22O.C6H5Cl/c1-10(2,3)9-6-5-7-11(4,12)8-9;7-6-4-2-1-3-5-6/h9,12H,5-8H2,1-4H3;1-5H

InChIKeyWHJNQVILOJDQJQ-UHFFFAOYSA-N

MW282.85 g/mol

LogP5.31

Rot. Bonds

About 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene

3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene (PubChem CID 165136328) has the molecular formula C₁₇H₂₇ClO and a molecular weight of 282.85 g/mol. Its IUPAC name is 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene.

Molecular Properties

Compound Name	3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene
PubChem CID	165136328
Molecular Formula	C₁₇H₂₇ClO
Molecular Weight	282.85 g/mol
Exact Mass	282.18
IUPAC Name	3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene
SMILES	CC1(O)CCCC(C(C)(C)C)C1.Clc1ccccc1
InChI	InChI=1S/C11H22O.C6H5Cl/c1-10(2,3)9-6-5-7-11(4,12)8-9;7-6-4-2-1-3-5-6/h9,12H,5-8H2,1-4H3;1-5H
InChIKey	WHJNQVILOJDQJQ-UHFFFAOYSA-N
XLogP	5.31
TPSA	20.23 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	282.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene?

The IUPAC name of 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene (CID 165136328) is 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene.

What is the SMILES notation for 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene?

The canonical SMILES for 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene is CC1(O)CCCC(C(C)(C)C)C1.Clc1ccccc1.

What is the InChIKey of 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene?

The InChIKey is WHJNQVILOJDQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C6H5Cl/c1-10(2,3)9-6-5-7-11(4,12)8-9;7-6-4-2-1-3-5-6/h9,12H,5-8H2,1-4H3;1-5H.

What are the key properties of 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene?

3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene has a molecular weight of 282.85 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methylcyclohexan-1-ol;chlorobenzene is sourced from PubChem (CID 165136328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 165136328 — identifiers, structure, computed properties (public domain)

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