2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

C25H30 — CID 630194

IUPAC2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C25H30/c1-4-5-21-8-14-24(15-9-21)25-16-10-22(11-17-25)7-13-23-12-6-19(2)18-20(23)3/h6,10-12,16-18,21,24H,4-5,8-9,14-15H2,1-3H3
InChIKeyLESZPFLNOQQUHA-UHFFFAOYSA-N
MW330.52 g/mol
LogP6.78
Rot. Bonds3

About 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 630194) has the molecular formula C25H30 and a molecular weight of 330.52 g/mol. Its IUPAC name is 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID630194
Molecular FormulaC25H30
Molecular Weight330.52 g/mol
Exact Mass330.23
IUPAC Name2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C25H30/c1-4-5-21-8-14-24(15-9-21)25-16-10-22(11-17-25)7-13-23-12-6-19(2)18-20(23)3/h6,10-12,16-18,21,24H,4-5,8-9,14-15H2,1-3H3
InChIKeyLESZPFLNOQQUHA-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene (CID 630194) is 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(C#Cc3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is LESZPFLNOQQUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30/c1-4-5-21-8-14-24(15-9-21)25-16-10-22(11-17-25)7-13-23-12-6-19(2)18-20(23)3/h6,10-12,16-18,21,24H,4-5,8-9,14-15H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene?
2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 330.52 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 630194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).