ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate

C28H30O2 — CID 57153942

IUPACethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC=CC2C(c3ccc(C)cc3)=CCCC2(C)C)cc1
InChIInChI=1S/C28H30O2/c1-5-30-27(29)24-18-14-22(15-19-24)9-6-7-11-26-25(10-8-20-28(26,3)4)23-16-12-21(2)13-17-23/h7,10-19,26H,5,8,20H2,1-4H3
InChIKeyQUTIIAGFSWMWBT-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.60
Rot. Bonds4

About ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate

ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate (PubChem CID 57153942) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
PubChem CID57153942
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Nameethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#CC=CC2C(c3ccc(C)cc3)=CCCC2(C)C)cc1
InChIInChI=1S/C28H30O2/c1-5-30-27(29)24-18-14-22(15-19-24)9-6-7-11-26-25(10-8-20-28(26,3)4)23-16-12-21(2)13-17-23/h7,10-19,26H,5,8,20H2,1-4H3
InChIKeyQUTIIAGFSWMWBT-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate?
The IUPAC name of ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate (CID 57153942) is ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate is CCOC(=O)c1ccc(C#CC=CC2C(c3ccc(C)cc3)=CCCC2(C)C)cc1.
What is the InChIKey of ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate?
The InChIKey is QUTIIAGFSWMWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2/c1-5-30-27(29)24-18-14-22(15-19-24)9-6-7-11-26-25(10-8-20-28(26,3)4)23-16-12-21(2)13-17-23/h7,10-19,26H,5,8,20H2,1-4H3.
What are the key properties of ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate?
ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate has a molecular weight of 398.55 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 57153942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).