3-[4-(4-tert-butylcyclohexyl)phenyl]butanal

C20H30O — CID 117462152

IUPAC3-[4-(4-tert-butylcyclohexyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30O/c1-15(13-14-21)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(2,3)4/h5-8,14-15,18-19H,9-13H2,1-4H3
InChIKeyFCHBUDNHHZTPDC-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.70
Rot. Bonds4

About 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal

3-[4-(4-tert-butylcyclohexyl)phenyl]butanal (PubChem CID 117462152) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal.

Molecular Properties

Compound Name3-[4-(4-tert-butylcyclohexyl)phenyl]butanal
PubChem CID117462152
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name3-[4-(4-tert-butylcyclohexyl)phenyl]butanal
SMILESCC(CC=O)c1ccc(C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C20H30O/c1-15(13-14-21)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(2,3)4/h5-8,14-15,18-19H,9-13H2,1-4H3
InChIKeyFCHBUDNHHZTPDC-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.70
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-(4-tert-butylcyclohexyl)phenyl]butanal?
The IUPAC name of 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal (CID 117462152) is 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal.
What is the SMILES notation for 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal?
The canonical SMILES for 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal is CC(CC=O)c1ccc(C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal?
The InChIKey is FCHBUDNHHZTPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-15(13-14-21)16-5-7-17(8-6-16)18-9-11-19(12-10-18)20(2,3)4/h5-8,14-15,18-19H,9-13H2,1-4H3.
What are the key properties of 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal?
3-[4-(4-tert-butylcyclohexyl)phenyl]butanal has a molecular weight of 286.46 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylcyclohexyl)phenyl]butanal is sourced from PubChem (CID 117462152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).