4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate

C29H29O2- — CID 18913650

IUPAC4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
SMILESCC1(C)C=C(/C=C/C#Cc2ccc(C(=O)[O-])cc2)C(c2ccc(C(C)(C)C)cc2)=CC1
InChIInChI=1S/C29H30O2/c1-28(2,3)25-16-14-22(15-17-25)26-18-19-29(4,5)20-24(26)9-7-6-8-21-10-12-23(13-11-21)27(30)31/h7,9-18,20H,19H2,1-5H3,(H,30,31)/p-1/b9-7+
InChIKeyJVBZGDKQEREYMT-VQHVLOKHSA-M
MW409.55 g/mol
LogP5.70
Rot. Bonds3

About 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate

4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate (PubChem CID 18913650) has the molecular formula C29H29O2- and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Name4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
PubChem CID18913650
Molecular FormulaC29H29O2-
Molecular Weight409.55 g/mol
Exact Mass409.22
IUPAC Name4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
SMILESCC1(C)C=C(/C=C/C#Cc2ccc(C(=O)[O-])cc2)C(c2ccc(C(C)(C)C)cc2)=CC1
InChIInChI=1S/C29H30O2/c1-28(2,3)25-16-14-22(15-17-25)26-18-19-29(4,5)20-24(26)9-7-6-8-21-10-12-23(13-11-21)27(30)31/h7,9-18,20H,19H2,1-5H3,(H,30,31)/p-1/b9-7+
InChIKeyJVBZGDKQEREYMT-VQHVLOKHSA-M
XLogP5.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.70
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 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
The IUPAC name of 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate (CID 18913650) is 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate.
What is the SMILES notation for 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
The canonical SMILES for 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate is CC1(C)C=C(/C=C/C#Cc2ccc(C(=O)[O-])cc2)C(c2ccc(C(C)(C)C)cc2)=CC1.
What is the InChIKey of 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
The InChIKey is JVBZGDKQEREYMT-VQHVLOKHSA-M. The full InChI is InChI=1S/C29H30O2/c1-28(2,3)25-16-14-22(15-17-25)26-18-19-29(4,5)20-24(26)9-7-6-8-21-10-12-23(13-11-21)27(30)31/h7,9-18,20H,19H2,1-5H3,(H,30,31)/p-1/b9-7+.
What are the key properties of 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate has a molecular weight of 409.55 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 18913650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).