2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate

C18H22O2 — CID 132838766

IUPAC2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate
SMILESCC1(C)[C@H]2CC(CCOC(=O)c3ccccc3)=C[C@@H]1C2
InChIInChI=1S/C18H22O2/c1-18(2)15-10-13(11-16(18)12-15)8-9-20-17(19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyKVYFBPIRRWUULG-CVEARBPZSA-N
MW270.37 g/mol
LogP4.23
Rot. Bonds4

About 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate

2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate (PubChem CID 132838766) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate.

Molecular Properties

Compound Name2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate
PubChem CID132838766
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate
SMILESCC1(C)[C@H]2CC(CCOC(=O)c3ccccc3)=C[C@@H]1C2
InChIInChI=1S/C18H22O2/c1-18(2)15-10-13(11-16(18)12-15)8-9-20-17(19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyKVYFBPIRRWUULG-CVEARBPZSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.23
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 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate?
The IUPAC name of 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate (CID 132838766) is 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate.
What is the SMILES notation for 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate?
The canonical SMILES for 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate is CC1(C)[C@H]2CC(CCOC(=O)c3ccccc3)=C[C@@H]1C2.
What is the InChIKey of 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate?
The InChIKey is KVYFBPIRRWUULG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22O2/c1-18(2)15-10-13(11-16(18)12-15)8-9-20-17(19)14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate?
2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate has a molecular weight of 270.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl]ethyl benzoate is sourced from PubChem (CID 132838766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).