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

C31H34O2 — CID 101098793

IUPACethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=CC(C)(C)CC=C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H34O2/c1-7-33-29(32)25-14-12-23(13-15-25)10-8-9-11-26-22-31(5,6)21-20-28(26)24-16-18-27(19-17-24)30(2,3)4/h9,11-20,22H,7,21H2,1-6H3/b11-9+
InChIKeySGRCMVMJJCCLAI-PKNBQFBNSA-N
MW438.61 g/mol
LogP7.51
Rot. Bonds4

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

ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate (PubChem CID 101098793) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
PubChem CID101098793
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Nameethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C/C=C/C2=CC(C)(C)CC=C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H34O2/c1-7-33-29(32)25-14-12-23(13-15-25)10-8-9-11-26-22-31(5,6)21-20-28(26)24-16-18-27(19-17-24)30(2,3)4/h9,11-20,22H,7,21H2,1-6H3/b11-9+
InChIKeySGRCMVMJJCCLAI-PKNBQFBNSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate
CID 18913650
ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
CID 140780675
ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
CID 57153942
ethyl 4-[4-(6-hydroxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
CID 54335575
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-[2-[5,5-dimethyl-8-(6-methyl-3-pyridinyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 22323753
ethyl 4-[2-(6,6-dimethyl-4-oxo-5H-inden-2-yl)ethynyl]benzoate
CID 22323716
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate (CID 101098793) is ethyl 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 ethyl 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 ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate is CCOC(=O)c1ccc(C#C/C=C/C2=CC(C)(C)CC=C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
The InChIKey is SGRCMVMJJCCLAI-PKNBQFBNSA-N. The full InChI is InChI=1S/C31H34O2/c1-7-33-29(32)25-14-12-23(13-15-25)10-8-9-11-26-22-31(5,6)21-20-28(26)24-16-18-27(19-17-24)30(2,3)4/h9,11-20,22H,7,21H2,1-6H3/b11-9+.
What are the key properties of ethyl 4-[(E)-4-[6-(4-tert-butylphenyl)-3,3-dimethylcyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate?
ethyl 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 438.61 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 101098793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).