methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate

C13H24O4 — CID 138319906

IUPACmethyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C)(CO)CC(C)(CO)C1
InChIInChI=1S/C13H24O4/c1-11(8-14)5-12(2,9-15)7-13(3,6-11)10(16)17-4/h14-15H,5-9H2,1-4H3
InChIKeyIKBCWCCEOWUUKL-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.35
Rot. Bonds3

About methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate

methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate (PubChem CID 138319906) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
PubChem CID138319906
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C)(CO)CC(C)(CO)C1
InChIInChI=1S/C13H24O4/c1-11(8-14)5-12(2,9-15)7-13(3,6-11)10(16)17-4/h14-15H,5-9H2,1-4H3
InChIKeyIKBCWCCEOWUUKL-UHFFFAOYSA-N
XLogP1.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate (CID 138319906) is methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate is COC(=O)C1(C)CC(C)(CO)CC(C)(CO)C1.
What is the InChIKey of methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate?
The InChIKey is IKBCWCCEOWUUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(8-14)5-12(2,9-15)7-13(3,6-11)10(16)17-4/h14-15H,5-9H2,1-4H3.
What are the key properties of methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate?
methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(hydroxymethyl)-1,3,5-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 138319906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).