3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal

C17H24O — CID 117363267

IUPAC3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
SMILESCC1(C)CCCC(c2ccc(CCC=O)cc2)C1
InChIInChI=1S/C17H24O/c1-17(2)11-3-6-16(13-17)15-9-7-14(8-10-15)5-4-12-18/h7-10,12,16H,3-6,11,13H2,1-2H3
InChIKeyODPQJZNDOZCQSJ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.50
Rot. Bonds4

About 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal

3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal (PubChem CID 117363267) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
PubChem CID117363267
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
SMILESCC1(C)CCCC(c2ccc(CCC=O)cc2)C1
InChIInChI=1S/C17H24O/c1-17(2)11-3-6-16(13-17)15-9-7-14(8-10-15)5-4-12-18/h7-10,12,16H,3-6,11,13H2,1-2H3
InChIKeyODPQJZNDOZCQSJ-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.50
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 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal?
The IUPAC name of 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal (CID 117363267) is 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal.
What is the SMILES notation for 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal?
The canonical SMILES for 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal is CC1(C)CCCC(c2ccc(CCC=O)cc2)C1.
What is the InChIKey of 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal?
The InChIKey is ODPQJZNDOZCQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-17(2)11-3-6-16(13-17)15-9-7-14(8-10-15)5-4-12-18/h7-10,12,16H,3-6,11,13H2,1-2H3.
What are the key properties of 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal?
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal has a molecular weight of 244.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal is sourced from PubChem (CID 117363267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).