methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate

C30H32O4 — CID 158233356

IUPACmethyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)C(c1ccccc1)C1C=CCC=C1.COC(=O)C1(c2ccccc2)C2CC=CCC21
InChIInChI=1S/2C15H16O2/c1-17-14(16)15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)15;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-8,12-13H,9-10H2,1H3;2,4-11,13-14H,3H2,1H3
InChIKeyGEQQCFJNPGKOAZ-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.77
Rot. Bonds5

About methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 158233356) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID158233356
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Namemethyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)C(c1ccccc1)C1C=CCC=C1.COC(=O)C1(c2ccccc2)C2CC=CCC21
InChIInChI=1S/2C15H16O2/c1-17-14(16)15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)15;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-8,12-13H,9-10H2,1H3;2,4-11,13-14H,3H2,1H3
InChIKeyGEQQCFJNPGKOAZ-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate with MolForge

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Related Compounds

methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
methyl 2-cyclopent-2-en-1-yl-2-phenylacetate
CID 10775105
methyl 2-hydroxy-2-(1-phenylcyclopropyl)acetate
CID 67810005
methyl (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 2-(1-tert-butylpiperidin-2-yl)-2-phenylacetate
CID 59825361
methyl 2-phenyl-2-piperidin-2-ylacetate
CID 4158
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl 2-[3-(2-methoxy-2-oxoacetyl)-2-bicyclo[2.2.1]hept-5-enyl]-2-phenylacetate
CID 548791
methyl 2-phenyl-2-piperidin-2-ylacetate;hydrobromide
CID 67605642
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 158233356) is methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)C(c1ccccc1)C1C=CCC=C1.COC(=O)C1(c2ccccc2)C2CC=CCC21.
What is the InChIKey of methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is GEQQCFJNPGKOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16O2/c1-17-14(16)15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)15;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-8,12-13H,9-10H2,1H3;2,4-11,13-14H,3H2,1H3.
What are the key properties of methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 456.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexa-2,5-dien-1-yl-2-phenylacetate;methyl 7-phenylbicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 158233356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).