2-(3,4-dimethylcyclohexyl)-2-methylpropanal

C12H22O — CID 130743501

IUPAC2-(3,4-dimethylcyclohexyl)-2-methylpropanal
SMILESCC1CCC(C(C)(C)C=O)CC1C
InChIInChI=1S/C12H22O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h8-11H,5-7H2,1-4H3
InChIKeyCCYYZKPXGMNUCX-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds2

About 2-(3,4-dimethylcyclohexyl)-2-methylpropanal

2-(3,4-dimethylcyclohexyl)-2-methylpropanal (PubChem CID 130743501) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-2-methylpropanal
PubChem CID130743501
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-(3,4-dimethylcyclohexyl)-2-methylpropanal
SMILESCC1CCC(C(C)(C)C=O)CC1C
InChIInChI=1S/C12H22O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h8-11H,5-7H2,1-4H3
InChIKeyCCYYZKPXGMNUCX-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
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 2-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-2-methylpropanal (CID 130743501) is 2-(3,4-dimethylcyclohexyl)-2-methylpropanal.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-2-methylpropanal is CC1CCC(C(C)(C)C=O)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-2-methylpropanal?
The InChIKey is CCYYZKPXGMNUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9-5-6-11(7-10(9)2)12(3,4)8-13/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)-2-methylpropanal?
2-(3,4-dimethylcyclohexyl)-2-methylpropanal has a molecular weight of 182.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-2-methylpropanal is sourced from PubChem (CID 130743501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).