[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate

C22H30O2 — CID 101386328

IUPAC[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)=C(OC(=O)C(C)(C)C)C1[C@H]2CCCC[C@@]12c1ccccc1
InChIInChI=1S/C22H30O2/c1-15(2)19(24-20(23)21(3,4)5)18-17-13-9-10-14-22(17,18)16-11-7-6-8-12-16/h6-8,11-12,17-18H,9-10,13-14H2,1-5H3/t17-,18?,22+/m1/s1
InChIKeyANOFYOKIUHTLQD-SLNGMPHYSA-N
MW326.48 g/mol
LogP5.63
Rot. Bonds3

About [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate

[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate (PubChem CID 101386328) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
PubChem CID101386328
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)=C(OC(=O)C(C)(C)C)C1[C@H]2CCCC[C@@]12c1ccccc1
InChIInChI=1S/C22H30O2/c1-15(2)19(24-20(23)21(3,4)5)18-17-13-9-10-14-22(17,18)16-11-7-6-8-12-16/h6-8,11-12,17-18H,9-10,13-14H2,1-5H3/t17-,18?,22+/m1/s1
InChIKeyANOFYOKIUHTLQD-SLNGMPHYSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate (CID 101386328) is [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate is CC(C)=C(OC(=O)C(C)(C)C)C1[C@H]2CCCC[C@@]12c1ccccc1.
What is the InChIKey of [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is ANOFYOKIUHTLQD-SLNGMPHYSA-N. The full InChI is InChI=1S/C22H30O2/c1-15(2)19(24-20(23)21(3,4)5)18-17-13-9-10-14-22(17,18)16-11-7-6-8-12-16/h6-8,11-12,17-18H,9-10,13-14H2,1-5H3/t17-,18?,22+/m1/s1.
What are the key properties of [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate?
[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 326.48 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101386328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).