1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene

C26H30 — CID 20588787

IUPAC1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
SMILESC/C=C/C1CCC(CCc2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H30/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h3-8,17-20,22,24H,9-12,15-16H2,1-2H3/b4-3+
InChIKeySPAPYTRHCDZBNP-ONEGZZNKSA-N
MW342.53 g/mol
LogP6.71
Rot. Bonds4

About 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene

1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene (PubChem CID 20588787) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
PubChem CID20588787
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
SMILESC/C=C/C1CCC(CCc2ccc(C#Cc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H30/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h3-8,17-20,22,24H,9-12,15-16H2,1-2H3/b4-3+
InChIKeySPAPYTRHCDZBNP-ONEGZZNKSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene (CID 20588787) is 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene is C/C=C/C1CCC(CCc2ccc(C#Cc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
The InChIKey is SPAPYTRHCDZBNP-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H30/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h3-8,17-20,22,24H,9-12,15-16H2,1-2H3/b4-3+.
What are the key properties of 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene?
1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene has a molecular weight of 342.53 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 20588787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).