methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

C22H24O4 — CID 59934915

IUPACmethyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCOC(=O)C1=C(/C=C/C#Cc2ccc(C(=O)OC)cc2)C(C)(C)CCC1
InChIInChI=1S/C22H24O4/c1-22(2)15-7-9-18(21(24)26-4)19(22)10-6-5-8-16-11-13-17(14-12-16)20(23)25-3/h6,10-14H,7,9,15H2,1-4H3/b10-6+
InChIKeyDYZOIHCSADJSIB-UXBLZVDNSA-N
MW352.43 g/mol
LogP4.06
Rot. Bonds3

About methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate

methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (PubChem CID 59934915) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
PubChem CID59934915
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namemethyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
SMILESCOC(=O)C1=C(/C=C/C#Cc2ccc(C(=O)OC)cc2)C(C)(C)CCC1
InChIInChI=1S/C22H24O4/c1-22(2)15-7-9-18(21(24)26-4)19(22)10-6-5-8-16-11-13-17(14-12-16)20(23)25-3/h6,10-14H,7,9,15H2,1-4H3/b10-6+
InChIKeyDYZOIHCSADJSIB-UXBLZVDNSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The IUPAC name of methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate (CID 59934915) is methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is COC(=O)C1=C(/C=C/C#Cc2ccc(C(=O)OC)cc2)C(C)(C)CCC1.
What is the InChIKey of methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
The InChIKey is DYZOIHCSADJSIB-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H24O4/c1-22(2)15-7-9-18(21(24)26-4)19(22)10-6-5-8-16-11-13-17(14-12-16)20(23)25-3/h6,10-14H,7,9,15H2,1-4H3/b10-6+.
What are the key properties of methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate?
methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate has a molecular weight of 352.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate is sourced from PubChem (CID 59934915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).