1,2,4-trimethoxycyclohexane

C9H18O3 — CID 547386

IUPAC1,2,4-trimethoxycyclohexane
SMILESCOC1CCC(OC)C(OC)C1
InChIInChI=1S/C9H18O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h7-9H,4-6H2,1-3H3
InChIKeySMRKOTXCQLUYSW-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.22
Rot. Bonds3

About 1,2,4-trimethoxycyclohexane

1,2,4-trimethoxycyclohexane (PubChem CID 547386) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,2,4-trimethoxycyclohexane.

Molecular Properties

Compound Name1,2,4-trimethoxycyclohexane
PubChem CID547386
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,2,4-trimethoxycyclohexane
SMILESCOC1CCC(OC)C(OC)C1
InChIInChI=1S/C9H18O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h7-9H,4-6H2,1-3H3
InChIKeySMRKOTXCQLUYSW-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-1,3-dimethoxycyclopentane
CID 22214084
1-tert-butyl-2,4-dimethoxycyclohexane
CID 140726408
1,4-dimethoxy-2-methylcyclopentane
CID 170203002
1,2-dimethoxycyclohexane;methoxycyclohexane
CID 174549782
trans-(1S,3S)-3-methoxycyclopentan-1-ol
CID 97049174
1,6-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 121446270
cis-(1R,2S)-1,2-dimethoxycyclopentane
CID 21122335
trans-(1R,3R)-3-methoxycyclopentan-1-amine;hydrochloride
CID 118523425
1,3,5-trimethoxycyclohexane
CID 547415
4-methoxy-2-methylcyclohexan-1-amine
CID 147825198
ethane;3-methoxy-N-methylcyclopentan-1-amine
CID 164585238
propane;trans-(1S,3S)-1-methoxy-3-methylcyclopentane
CID 144913031

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethoxycyclohexane?
The IUPAC name of 1,2,4-trimethoxycyclohexane (CID 547386) is 1,2,4-trimethoxycyclohexane.
What is the SMILES notation for 1,2,4-trimethoxycyclohexane?
The canonical SMILES for 1,2,4-trimethoxycyclohexane is COC1CCC(OC)C(OC)C1.
What is the InChIKey of 1,2,4-trimethoxycyclohexane?
The InChIKey is SMRKOTXCQLUYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1,2,4-trimethoxycyclohexane?
1,2,4-trimethoxycyclohexane has a molecular weight of 174.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethoxycyclohexane is sourced from PubChem (CID 547386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).