1,1-dimethoxy-3-methylcyclohexane

C9H18O2 — CID 13240797

IUPAC1,1-dimethoxy-3-methylcyclohexane
SMILESCOC1(OC)CCCC(C)C1
InChIInChI=1S/C9H18O2/c1-8-5-4-6-9(7-8,10-2)11-3/h8H,4-7H2,1-3H3
InChIKeyITBKAZNVWBGZPD-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.19
Rot. Bonds2

About 1,1-dimethoxy-3-methylcyclohexane

1,1-dimethoxy-3-methylcyclohexane (PubChem CID 13240797) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,1-dimethoxy-3-methylcyclohexane.

Molecular Properties

Compound Name1,1-dimethoxy-3-methylcyclohexane
PubChem CID13240797
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1,1-dimethoxy-3-methylcyclohexane
SMILESCOC1(OC)CCCC(C)C1
InChIInChI=1S/C9H18O2/c1-8-5-4-6-9(7-8,10-2)11-3/h8H,4-7H2,1-3H3
InChIKeyITBKAZNVWBGZPD-UHFFFAOYSA-N
XLogP2.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-methylcyclohexane?
The IUPAC name of 1,1-dimethoxy-3-methylcyclohexane (CID 13240797) is 1,1-dimethoxy-3-methylcyclohexane.
What is the SMILES notation for 1,1-dimethoxy-3-methylcyclohexane?
The canonical SMILES for 1,1-dimethoxy-3-methylcyclohexane is COC1(OC)CCCC(C)C1.
What is the InChIKey of 1,1-dimethoxy-3-methylcyclohexane?
The InChIKey is ITBKAZNVWBGZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8-5-4-6-9(7-8,10-2)11-3/h8H,4-7H2,1-3H3.
What are the key properties of 1,1-dimethoxy-3-methylcyclohexane?
1,1-dimethoxy-3-methylcyclohexane has a molecular weight of 158.24 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-methylcyclohexane is sourced from PubChem (CID 13240797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).