1,1,2-trimethoxycyclohexane

C9H18O3 — CID 12819799

IUPAC1,1,2-trimethoxycyclohexane
SMILESCOC1CCCCC1(OC)OC
InChIInChI=1S/C9H18O3/c1-10-8-6-4-5-7-9(8,11-2)12-3/h8H,4-7H2,1-3H3
InChIKeyRWEKIQYJAYAAKM-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.56
Rot. Bonds3

About 1,1,2-trimethoxycyclohexane

1,1,2-trimethoxycyclohexane (PubChem CID 12819799) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,1,2-trimethoxycyclohexane.

Molecular Properties

Compound Name1,1,2-trimethoxycyclohexane
PubChem CID12819799
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,1,2-trimethoxycyclohexane
SMILESCOC1CCCCC1(OC)OC
InChIInChI=1S/C9H18O3/c1-10-8-6-4-5-7-9(8,11-2)12-3/h8H,4-7H2,1-3H3
InChIKeyRWEKIQYJAYAAKM-UHFFFAOYSA-N
XLogP1.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2-trimethoxycyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Dioxaspiro[4.5]decane, 2-methyl-
CID 20845
1,1-Diisopropoxycyclohexane
CID 11745673
2,2-Dimethoxycyclohexanol
CID 4347015
1,2-Dimethoxycyclohexane
CID 141528
1,2-Dimethoxycyclohexane, trans-
CID 12950136
(2,2-Dimethoxyethoxy)cyclohexane
CID 3020470
(2-Butoxyethoxy)cyclohexane
CID 53426944
1,1,2,2-Tetramethoxycyclohexane
CID 2733429
Methoxymethoxycyclohexane
CID 11018995
cis-1,2-Dimethoxycyclohexane
CID 12950137
Carbonic acid, 2-methoxyethyl cyclohexyl ester
CID 91693769
[2-(Hexyloxy)ethoxy]cyclohexane
CID 53426952

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethoxycyclohexane?
The IUPAC name of 1,1,2-trimethoxycyclohexane (CID 12819799) is 1,1,2-trimethoxycyclohexane.
What is the SMILES notation for 1,1,2-trimethoxycyclohexane?
The canonical SMILES for 1,1,2-trimethoxycyclohexane is COC1CCCCC1(OC)OC.
What is the InChIKey of 1,1,2-trimethoxycyclohexane?
The InChIKey is RWEKIQYJAYAAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-10-8-6-4-5-7-9(8,11-2)12-3/h8H,4-7H2,1-3H3.
What are the key properties of 1,1,2-trimethoxycyclohexane?
1,1,2-trimethoxycyclohexane has a molecular weight of 174.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethoxycyclohexane is sourced from PubChem (CID 12819799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).