ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate

C25H28O2 — CID 54498488

IUPACethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESC=C.Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H24O2.C2H4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)25-23(24)21-13-5-18(2)6-14-21;1-2/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;1-2H2
InChIKeyYAUFPFAKJJEYOH-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.93
Rot. Bonds2

About ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate

ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 54498488) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID54498488
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Nameethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
SMILESC=C.Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H24O2.C2H4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)25-23(24)21-13-5-18(2)6-14-21;1-2/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;1-2H2
InChIKeyYAUFPFAKJJEYOH-UHFFFAOYSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 23516334
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
[4-[2-(4-pent-1-ynylphenyl)ethynyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 67827853
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 67827345
[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-prop-2-enoxycyclohexane-1-carboxylate
CID 59929109
1-methyl-4-[2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]ethyl]benzene;1-methyl-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene;[4-(4-methylphenoxy)carbonylcyclohexyl] 4-methylcyclohexane-1-carboxylate;[4-[2-(4-methylphenyl)ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 91535010

Frequently Asked Questions

What is the IUPAC name of ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate (CID 54498488) is ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate is C=C.Cc1ccc(C#Cc2ccc(OC(=O)C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is YAUFPFAKJJEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2.C2H4/c1-17-3-7-19(8-4-17)9-10-20-11-15-22(16-12-20)25-23(24)21-13-5-18(2)6-14-21;1-2/h3-4,7-8,11-12,15-16,18,21H,5-6,13-14H2,1-2H3;1-2H2.
What are the key properties of ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate?
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 54498488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).