3,4,5-trimethoxycyclohexane-1-carboxylic acid

C10H18O5 — CID 18688040

IUPAC3,4,5-trimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CC(OC)C1OC
InChIInChI=1S/C10H18O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-9H,4-5H2,1-3H3,(H,11,12)
InChIKeyDNXBXSYCEWFQJL-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.53
Rot. Bonds4

About 3,4,5-trimethoxycyclohexane-1-carboxylic acid

3,4,5-trimethoxycyclohexane-1-carboxylic acid (PubChem CID 18688040) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3,4,5-trimethoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trimethoxycyclohexane-1-carboxylic acid
PubChem CID18688040
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name3,4,5-trimethoxycyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CC(OC)C1OC
InChIInChI=1S/C10H18O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-9H,4-5H2,1-3H3,(H,11,12)
InChIKeyDNXBXSYCEWFQJL-UHFFFAOYSA-N
XLogP0.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxycyclohexane-1-carboxylic acid?
The IUPAC name of 3,4,5-trimethoxycyclohexane-1-carboxylic acid (CID 18688040) is 3,4,5-trimethoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4,5-trimethoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4,5-trimethoxycyclohexane-1-carboxylic acid is COC1CC(C(=O)O)CC(OC)C1OC.
What is the InChIKey of 3,4,5-trimethoxycyclohexane-1-carboxylic acid?
The InChIKey is DNXBXSYCEWFQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h6-9H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3,4,5-trimethoxycyclohexane-1-carboxylic acid?
3,4,5-trimethoxycyclohexane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 18688040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).