4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde

C20H34O — CID 154525010

IUPAC4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde
SMILESCC1CCC(C2CCC(C3CCC(C=O)CC3)CC2)CC1
InChIInChI=1S/C20H34O/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h14-20H,2-13H2,1H3
InChIKeyKLHLGVSNTUSLSR-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.62
Rot. Bonds3

About 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde

4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde (PubChem CID 154525010) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde
PubChem CID154525010
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde
SMILESCC1CCC(C2CCC(C3CCC(C=O)CC3)CC2)CC1
InChIInChI=1S/C20H34O/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h14-20H,2-13H2,1H3
InChIKeyKLHLGVSNTUSLSR-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde (CID 154525010) is 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde is CC1CCC(C2CCC(C3CCC(C=O)CC3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde?
The InChIKey is KLHLGVSNTUSLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18/h14-20H,2-13H2,1H3.
What are the key properties of 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde?
4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde has a molecular weight of 290.49 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 154525010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).