[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

C32H58O7 — CID 161126318

IUPAC[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC1CCC(COC(=O)C2CCC(CO)CC2)CC1.COC1CCC(COCC2CCC(CO)CC2)CC1
InChIInChI=1S/C16H28O4.C16H30O3/c1-19-15-8-4-13(5-9-15)11-20-16(18)14-6-2-12(10-17)3-7-14;1-18-16-8-6-15(7-9-16)12-19-11-14-4-2-13(10-17)3-5-14/h12-15,17H,2-11H2,1H3;13-17H,2-12H2,1H3
InChIKeyULPIZPJBPLMPOI-UHFFFAOYSA-N
MW554.81 g/mol
LogP5.54
Rot. Bonds11

About [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 161126318) has the molecular formula C32H58O7 and a molecular weight of 554.81 g/mol. Its IUPAC name is [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID161126318
Molecular FormulaC32H58O7
Molecular Weight554.81 g/mol
Exact Mass554.42
IUPAC Name[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC1CCC(COC(=O)C2CCC(CO)CC2)CC1.COC1CCC(COCC2CCC(CO)CC2)CC1
InChIInChI=1S/C16H28O4.C16H30O3/c1-19-15-8-4-13(5-9-15)11-20-16(18)14-6-2-12(10-17)3-7-14;1-18-16-8-6-15(7-9-16)12-19-11-14-4-2-13(10-17)3-5-14/h12-15,17H,2-11H2,1H3;13-17H,2-12H2,1H3
InChIKeyULPIZPJBPLMPOI-UHFFFAOYSA-N
XLogP5.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 161126318) is [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is COC1CCC(COC(=O)C2CCC(CO)CC2)CC1.COC1CCC(COCC2CCC(CO)CC2)CC1.
What is the InChIKey of [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is ULPIZPJBPLMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4.C16H30O3/c1-19-15-8-4-13(5-9-15)11-20-16(18)14-6-2-12(10-17)3-7-14;1-18-16-8-6-15(7-9-16)12-19-11-14-4-2-13(10-17)3-5-14/h12-15,17H,2-11H2,1H3;13-17H,2-12H2,1H3.
What are the key properties of [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 554.81 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 161126318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).