[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate

C18H22O2 — CID 11970087

IUPAC[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate
SMILESC/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22O2/c1-2-12-18(13-15-10-6-7-11-16(15)18)20-17(19)14-8-4-3-5-9-14/h2-5,8-9,12,15-16H,6-7,10-11,13H2,1H3/b12-2+/t15-,16-,18+/m0/s1
InChIKeySTSGVNZJFQQJBS-XQZZVBEXSA-N
MW270.37 g/mol
LogP4.37
Rot. Bonds3

About [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate

[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate (PubChem CID 11970087) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate
PubChem CID11970087
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate
SMILESC/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H22O2/c1-2-12-18(13-15-10-6-7-11-16(15)18)20-17(19)14-8-4-3-5-9-14/h2-5,8-9,12,15-16H,6-7,10-11,13H2,1H3/b12-2+/t15-,16-,18+/m0/s1
InChIKeySTSGVNZJFQQJBS-XQZZVBEXSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate?
The IUPAC name of [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate (CID 11970087) is [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate.
What is the SMILES notation for [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate?
The canonical SMILES for [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate is C/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate?
The InChIKey is STSGVNZJFQQJBS-XQZZVBEXSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-12-18(13-15-10-6-7-11-16(15)18)20-17(19)14-8-4-3-5-9-14/h2-5,8-9,12,15-16H,6-7,10-11,13H2,1H3/b12-2+/t15-,16-,18+/m0/s1.
What are the key properties of [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate?
[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate has a molecular weight of 270.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate is sourced from PubChem (CID 11970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).