1-butoxy-2-methylcyclohexane

C11H22O — CID 77401032

IUPAC1-butoxy-2-methylcyclohexane
SMILESCCCCOC1CCCCC1C
InChIInChI=1S/C11H22O/c1-3-4-9-12-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3
InChIKeyUSDXSRXMMBFBTN-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.38
Rot. Bonds4

About 1-butoxy-2-methylcyclohexane

1-butoxy-2-methylcyclohexane (PubChem CID 77401032) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 1-butoxy-2-methylcyclohexane.

Molecular Properties

Compound Name1-butoxy-2-methylcyclohexane
PubChem CID77401032
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name1-butoxy-2-methylcyclohexane
SMILESCCCCOC1CCCCC1C
InChIInChI=1S/C11H22O/c1-3-4-9-12-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3
InChIKeyUSDXSRXMMBFBTN-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-methylcyclohexane?
The IUPAC name of 1-butoxy-2-methylcyclohexane (CID 77401032) is 1-butoxy-2-methylcyclohexane.
What is the SMILES notation for 1-butoxy-2-methylcyclohexane?
The canonical SMILES for 1-butoxy-2-methylcyclohexane is CCCCOC1CCCCC1C.
What is the InChIKey of 1-butoxy-2-methylcyclohexane?
The InChIKey is USDXSRXMMBFBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-3-4-9-12-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-butoxy-2-methylcyclohexane?
1-butoxy-2-methylcyclohexane has a molecular weight of 170.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-methylcyclohexane is sourced from PubChem (CID 77401032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).