methyl 3,4,5-trimethoxycyclohexane-1-carboxylate

C11H20O5 — CID 121285425

IUPACmethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(OC)C(OC)C(OC)C1
InChIInChI=1S/C11H20O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h7-10H,5-6H2,1-4H3
InChIKeyFPJNKBYJLLHTBF-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.61
Rot. Bonds4

About methyl 3,4,5-trimethoxycyclohexane-1-carboxylate

methyl 3,4,5-trimethoxycyclohexane-1-carboxylate (PubChem CID 121285425) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
PubChem CID121285425
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namemethyl 3,4,5-trimethoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(OC)C(OC)C(OC)C1
InChIInChI=1S/C11H20O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h7-10H,5-6H2,1-4H3
InChIKeyFPJNKBYJLLHTBF-UHFFFAOYSA-N
XLogP0.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxycyclohexane-1-carboxylic acid
CID 18688040
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
CID 58822152
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
CID 46220209
methyl 3-(dimethylamino)cyclobutane-1-carboxylate
CID 90410277
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
CID 59408300
methyl 3-(hydroxycarbamoyl)cyclobutane-1-carboxylate
CID 130678698

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 3,4,5-trimethoxycyclohexane-1-carboxylate (CID 121285425) is methyl 3,4,5-trimethoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 3,4,5-trimethoxycyclohexane-1-carboxylate is COC(=O)C1CC(OC)C(OC)C(OC)C1.
What is the InChIKey of methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
The InChIKey is FPJNKBYJLLHTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 3,4,5-trimethoxycyclohexane-1-carboxylate?
methyl 3,4,5-trimethoxycyclohexane-1-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 121285425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).