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

C27H34O2 — CID 20503085

IUPAC1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
SMILESCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C27H34O2/c1-3-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(29)19-26(28)4-2/h11-18,20-21H,3-10,19H2,1-2H3
InChIKeyRLXXDDFMTFZPKQ-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.37
Rot. Bonds9

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

1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione (PubChem CID 20503085) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
PubChem CID20503085
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
SMILESCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C27H34O2/c1-3-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(29)19-26(28)4-2/h11-18,20-21H,3-10,19H2,1-2H3
InChIKeyRLXXDDFMTFZPKQ-UHFFFAOYSA-N
XLogP7.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.37
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-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-[4-(4-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
4-(4-butylcyclohexyl)-N-[4-(4-methylphenyl)phenyl]benzamide
CID 138461387
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The IUPAC name of 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione (CID 20503085) is 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione.
What is the SMILES notation for 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The canonical SMILES for 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione is CCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The InChIKey is RLXXDDFMTFZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-3-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(29)19-26(28)4-2/h11-18,20-21H,3-10,19H2,1-2H3.
What are the key properties of 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione has a molecular weight of 390.57 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione is sourced from PubChem (CID 20503085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).