2-(4-chloro-2-methylcyclohexyl)-4-methylfuran

C12H17ClO — CID 13205498

IUPAC2-(4-chloro-2-methylcyclohexyl)-4-methylfuran
SMILESCc1coc(C2CCC(Cl)CC2C)c1
InChIInChI=1S/C12H17ClO/c1-8-5-12(14-7-8)11-4-3-10(13)6-9(11)2/h5,7,9-11H,3-4,6H2,1-2H3
InChIKeyOCNVVMDSQALSGB-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.10
Rot. Bonds1

About 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran

2-(4-chloro-2-methylcyclohexyl)-4-methylfuran (PubChem CID 13205498) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran.

Molecular Properties

Compound Name2-(4-chloro-2-methylcyclohexyl)-4-methylfuran
PubChem CID13205498
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name2-(4-chloro-2-methylcyclohexyl)-4-methylfuran
SMILESCc1coc(C2CCC(Cl)CC2C)c1
InChIInChI=1S/C12H17ClO/c1-8-5-12(14-7-8)11-4-3-10(13)6-9(11)2/h5,7,9-11H,3-4,6H2,1-2H3
InChIKeyOCNVVMDSQALSGB-UHFFFAOYSA-N
XLogP4.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran?
The IUPAC name of 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran (CID 13205498) is 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran.
What is the SMILES notation for 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran?
The canonical SMILES for 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran is Cc1coc(C2CCC(Cl)CC2C)c1.
What is the InChIKey of 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran?
The InChIKey is OCNVVMDSQALSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-8-5-12(14-7-8)11-4-3-10(13)6-9(11)2/h5,7,9-11H,3-4,6H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran?
2-(4-chloro-2-methylcyclohexyl)-4-methylfuran has a molecular weight of 212.72 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylcyclohexyl)-4-methylfuran is sourced from PubChem (CID 13205498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).