3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane

C20H32O2 — CID 10852076

IUPAC3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\COCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C
InChIInChI=1S/C20H32O2/c1-14(6-9-18-20(4,5)22-18)10-11-21-13-15-7-8-16-12-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-10+/t16-,17-,18?/m1/s1
InChIKeyAPKIIFBECQVFFK-OIHPHWBWSA-N
MW304.47 g/mol
LogP4.90
Rot. Bonds7

About 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane

3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane (PubChem CID 10852076) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane
PubChem CID10852076
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane
SMILESC/C(=C\COCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C
InChIInChI=1S/C20H32O2/c1-14(6-9-18-20(4,5)22-18)10-11-21-13-15-7-8-16-12-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-10+/t16-,17-,18?/m1/s1
InChIKeyAPKIIFBECQVFFK-OIHPHWBWSA-N
XLogP4.90
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane (CID 10852076) is 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane is C/C(=C\COCC1=CC[C@@H]2C[C@H]1C2(C)C)CCC1OC1(C)C.
What is the InChIKey of 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
The InChIKey is APKIIFBECQVFFK-OIHPHWBWSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(6-9-18-20(4,5)22-18)10-11-21-13-15-7-8-16-12-17(15)19(16,2)3/h7,10,16-18H,6,8-9,11-13H2,1-5H3/b14-10+/t16-,17-,18?/m1/s1.
What are the key properties of 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane?
3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane has a molecular weight of 304.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-methylpent-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10852076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).