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

C32H44O2 — CID 20503090

IUPAC1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C32H44O2/c1-3-5-6-7-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)32(34)24-31(33)4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyZUSCNSPOEUNDEW-UHFFFAOYSA-N
MW460.70 g/mol
LogP9.32
Rot. Bonds14

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

1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione (PubChem CID 20503090) has the molecular formula C32H44O2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
PubChem CID20503090
Molecular FormulaC32H44O2
Molecular Weight460.70 g/mol
Exact Mass460.33
IUPAC Name1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C32H44O2/c1-3-5-6-7-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)32(34)24-31(33)4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyZUSCNSPOEUNDEW-UHFFFAOYSA-N
XLogP9.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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-butylcyclohexyl)phenyl]heptane-1,3-dione
CID 20503144
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The IUPAC name of 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione (CID 20503090) is 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione.
What is the SMILES notation for 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The canonical SMILES for 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione is CCCCCCCCCC1CCC(c2ccc(-c3ccc(C(=O)CC(=O)CC)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
The InChIKey is ZUSCNSPOEUNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O2/c1-3-5-6-7-8-9-10-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)32(34)24-31(33)4-2/h16-23,25-26H,3-15,24H2,1-2H3.
What are the key properties of 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione?
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione has a molecular weight of 460.70 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione is sourced from PubChem (CID 20503090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).