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

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

methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
CID 46220104
(1R,5S)-6-methoxybicyclo[3.2.0]heptane-3-carboxylic acid
CID 171921101
(1S,3S,4R)-4-hydroxy-3-methoxycyclohexane-1-carboxylic acid
CID 139598760
cis-(1R,2S)-2-methoxycyclopropane-1-carboxylic acid
CID 14269839
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid
CID 140646844
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
trans-(3R,4R)-3,4-dibromocyclopentane-1-carboxylic acid
CID 737099
3-methylcyclobutane-1-carboxylic acid
CID 3044406
(1R,3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 68663178

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).