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

C18H26O — CID 117399936

IUPAC3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(C2CCCC(C)(C)C2)cc1
InChIInChI=1S/C18H26O/c1-14(10-12-19)15-6-8-16(9-7-15)17-5-4-11-18(2,3)13-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3
InChIKeyCSUKUUMFNNXLDI-UHFFFAOYSA-N
MW258.41 g/mol
LogP5.06
Rot. Bonds4

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

3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal (PubChem CID 117399936) has the molecular formula C18H26O and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
PubChem CID117399936
Molecular FormulaC18H26O
Molecular Weight258.41 g/mol
Exact Mass258.20
IUPAC Name3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(C2CCCC(C)(C)C2)cc1
InChIInChI=1S/C18H26O/c1-14(10-12-19)15-6-8-16(9-7-15)17-5-4-11-18(2,3)13-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3
InChIKeyCSUKUUMFNNXLDI-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.06
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]butanal?
The IUPAC name of 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal (CID 117399936) is 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal.
What is the SMILES notation for 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal?
The canonical SMILES for 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal is CC(CC=O)c1ccc(C2CCCC(C)(C)C2)cc1.
What is the InChIKey of 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal?
The InChIKey is CSUKUUMFNNXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-14(10-12-19)15-6-8-16(9-7-15)17-5-4-11-18(2,3)13-17/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3.
What are the key properties of 3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal?
3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal has a molecular weight of 258.41 g/mol, XLogP of 5.06, 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]butanal is sourced from PubChem (CID 117399936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).