1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione

C23H34O2 — CID 20503144

IUPAC1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
SMILESCCCCC(=O)CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H34O2/c1-3-5-7-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(25)17-22(24)8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeySMGGXVTUKIPQBK-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.48
Rot. Bonds10

About 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione

1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione (PubChem CID 20503144) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
PubChem CID20503144
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
SMILESCCCCC(=O)CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1
InChIInChI=1S/C23H34O2/c1-3-5-7-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(25)17-22(24)8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3
InChIKeySMGGXVTUKIPQBK-UHFFFAOYSA-N
XLogP6.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
phosphono 4-(4-butylcyclohexyl)benzoate
CID 58160718
pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
CID 173376062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione?
The IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione (CID 20503144) is 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione is CCCCC(=O)CC(=O)c1ccc(C2CCC(CCCC)CC2)cc1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione?
The InChIKey is SMGGXVTUKIPQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-3-5-7-18-9-11-19(12-10-18)20-13-15-21(16-14-20)23(25)17-22(24)8-6-4-2/h13-16,18-19H,3-12,17H2,1-2H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione?
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione has a molecular weight of 342.52 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione is sourced from PubChem (CID 20503144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).