1,3,5-trimethoxycyclohexane

C9H16O3+2 — CID 164666436

IUPAC1,3,5-trimethoxycyclohexane
SMILESCO[C+]1CC(OC)[CH+]C(OC)C1
InChIInChI=1S/C9H16O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4,7-8H,5-6H2,1-3H3/q+2
InChIKeyWDMQNLHRTMLKPR-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.19
Rot. Bonds3

About 1,3,5-trimethoxycyclohexane

1,3,5-trimethoxycyclohexane (PubChem CID 164666436) has the molecular formula C9H16O3+2 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,3,5-trimethoxycyclohexane.

Molecular Properties

Compound Name1,3,5-trimethoxycyclohexane
PubChem CID164666436
Molecular FormulaC9H16O3+2
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,3,5-trimethoxycyclohexane
SMILESCO[C+]1CC(OC)[CH+]C(OC)C1
InChIInChI=1S/C9H16O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4,7-8H,5-6H2,1-3H3/q+2
InChIKeyWDMQNLHRTMLKPR-UHFFFAOYSA-N
XLogP1.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethoxycyclohexan-1-ol
CID 547125
Cis-1,3-dimethoxycyclohexane
CID 22213706
3-Ethoxycyclohexan-1-ol
CID 79619013
1,3-Dimethoxycyclohexane
CID 547181
3-Propoxycyclohexan-1-ol
CID 67412647
3-(Propan-2-yloxy)cyclohexan-1-ol
CID 89244840
1-Fluoro-3,5-dimethyltoxybenzene;5-Fluororesorcinol dimethyl ether;5-Fluoro-1,3-dimethoxybenzene
CID 145817766
1-Methoxy-3-(3-methoxycyclohexoxy)cyclohexane
CID 487540
Cyclohexane, 1-methoxy-3-[(4-methoxycyclohexyl)oxy]-
CID 487541
DL-1,4,2-Trimethoxycyclohexane
CID 547386
cis,trans-1,3,5-Trimethoxycyclohexane
CID 547415
1,2,3-Trimethoxycyclohexane
CID 558588

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxycyclohexane?
The IUPAC name of 1,3,5-trimethoxycyclohexane (CID 164666436) is 1,3,5-trimethoxycyclohexane.
What is the SMILES notation for 1,3,5-trimethoxycyclohexane?
The canonical SMILES for 1,3,5-trimethoxycyclohexane is CO[C+]1CC(OC)[CH+]C(OC)C1.
What is the InChIKey of 1,3,5-trimethoxycyclohexane?
The InChIKey is WDMQNLHRTMLKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4,7-8H,5-6H2,1-3H3/q+2.
What are the key properties of 1,3,5-trimethoxycyclohexane?
1,3,5-trimethoxycyclohexane has a molecular weight of 172.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxycyclohexane is sourced from PubChem (CID 164666436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).