2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde

C22H40O — CID 88960006

IUPAC2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
SMILESCC1CCCC(C)C1CCCCCCCC1CCCCC1C=O
InChIInChI=1S/C22H40O/c1-18-11-10-12-19(2)22(18)16-7-5-3-4-6-13-20-14-8-9-15-21(20)17-23/h17-22H,3-16H2,1-2H3
InChIKeySQRAHDKHJYBODQ-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.79
Rot. Bonds9

About 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde

2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde (PubChem CID 88960006) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
PubChem CID88960006
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde
SMILESCC1CCCC(C)C1CCCCCCCC1CCCCC1C=O
InChIInChI=1S/C22H40O/c1-18-11-10-12-19(2)22(18)16-7-5-3-4-6-13-20-14-8-9-15-21(20)17-23/h17-22H,3-16H2,1-2H3
InChIKeySQRAHDKHJYBODQ-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde (CID 88960006) is 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde is CC1CCCC(C)C1CCCCCCCC1CCCCC1C=O.
What is the InChIKey of 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
The InChIKey is SQRAHDKHJYBODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-18-11-10-12-19(2)22(18)16-7-5-3-4-6-13-20-14-8-9-15-21(20)17-23/h17-22H,3-16H2,1-2H3.
What are the key properties of 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde?
2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde has a molecular weight of 320.56 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2,6-dimethylcyclohexyl)heptyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88960006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).