1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene

C27H34 — CID 139708718

IUPAC1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
SMILESCCc1ccc(C#Cc2ccc(CC(C)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C27H34/c1-4-22-6-8-24(9-7-22)10-11-25-12-14-26(15-13-25)20-21(3)27-18-16-23(5-2)17-19-27/h6-9,12-15,21,23,27H,4-5,16-20H2,1-3H3
InChIKeyZFUMONGLCSONKF-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.04
Rot. Bonds5

About 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene

1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene (PubChem CID 139708718) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
PubChem CID139708718
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene
SMILESCCc1ccc(C#Cc2ccc(CC(C)C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C27H34/c1-4-22-6-8-24(9-7-22)10-11-25-12-14-26(15-13-25)20-21(3)27-18-16-23(5-2)17-19-27/h6-9,12-15,21,23,27H,4-5,16-20H2,1-3H3
InChIKeyZFUMONGLCSONKF-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.04
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 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene (CID 139708718) is 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene is CCc1ccc(C#Cc2ccc(CC(C)C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene?
The InChIKey is ZFUMONGLCSONKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-4-22-6-8-24(9-7-22)10-11-25-12-14-26(15-13-25)20-21(3)27-18-16-23(5-2)17-19-27/h6-9,12-15,21,23,27H,4-5,16-20H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene?
1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene has a molecular weight of 358.57 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-[4-[2-(4-ethylcyclohexyl)propyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139708718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).