1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione

C21H30O2 — CID 20503141

IUPAC1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(C2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H30O2/c1-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23)15-20(22)6-4-2/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyQEATUICOCPATIP-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.70
Rot. Bonds8

About 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione

1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione (PubChem CID 20503141) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
PubChem CID20503141
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(C2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H30O2/c1-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23)15-20(22)6-4-2/h11-14,16-17H,3-10,15H2,1-2H3
InChIKeyQEATUICOCPATIP-UHFFFAOYSA-N
XLogP5.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.70
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-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
2-bromo-2-methyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]propan-1-one
CID 22929005
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-[4-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]prop-2-en-1-one
CID 59695799
carbamic acid;1-ethyl-4-(4-propylcyclohexyl)benzene
CID 70401958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione?
The IUPAC name of 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione (CID 20503141) is 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione.
What is the SMILES notation for 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione?
The canonical SMILES for 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione is CCCC(=O)CC(=O)c1ccc(C2CCC(CCC)CC2)cc1.
What is the InChIKey of 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione?
The InChIKey is QEATUICOCPATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-3-5-16-7-9-17(10-8-16)18-11-13-19(14-12-18)21(23)15-20(22)6-4-2/h11-14,16-17H,3-10,15H2,1-2H3.
What are the key properties of 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione?
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione has a molecular weight of 314.47 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione is sourced from PubChem (CID 20503141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).