[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate

C24H38O7 — CID 118424488

IUPAC[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
SMILESCC1CCC(OCOC2CCC(C(=O)OC3CCC(COC(=O)C=O)CC3)CC2)CC1
InChIInChI=1S/C24H38O7/c1-17-2-8-20(9-3-17)29-16-30-21-12-6-19(7-13-21)24(27)31-22-10-4-18(5-11-22)15-28-23(26)14-25/h14,17-22H,2-13,15-16H2,1H3
InChIKeyMZNRYALMKZYKAU-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.96
Rot. Bonds9

About [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate

[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate (PubChem CID 118424488) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
PubChem CID118424488
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate
SMILESCC1CCC(OCOC2CCC(C(=O)OC3CCC(COC(=O)C=O)CC3)CC2)CC1
InChIInChI=1S/C24H38O7/c1-17-2-8-20(9-3-17)29-16-30-21-12-6-19(7-13-21)24(27)31-22-10-4-18(5-11-22)15-28-23(26)14-25/h14,17-22H,2-13,15-16H2,1H3
InChIKeyMZNRYALMKZYKAU-UHFFFAOYSA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The IUPAC name of [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate (CID 118424488) is [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate is CC1CCC(OCOC2CCC(C(=O)OC3CCC(COC(=O)C=O)CC3)CC2)CC1.
What is the InChIKey of [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
The InChIKey is MZNRYALMKZYKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7/c1-17-2-8-20(9-3-17)29-16-30-21-12-6-19(7-13-21)24(27)31-22-10-4-18(5-11-22)15-28-23(26)14-25/h14,17-22H,2-13,15-16H2,1H3.
What are the key properties of [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate?
[4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate has a molecular weight of 438.56 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxaldehydoyloxymethyl)cyclohexyl] 4-[(4-methylcyclohexyl)oxymethoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 118424488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).