[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate

C15H22O2 — CID 15723223

IUPAC[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate
SMILESCC(=O)O/C1=C/CCC2=C(CCC2)CC1(C)C
InChIInChI=1S/C15H22O2/c1-11(16)17-14-9-5-7-12-6-4-8-13(12)10-15(14,2)3/h9H,4-8,10H2,1-3H3/b14-9+
InChIKeyCISRIJXMRDEOIO-NTEUORMPSA-N
MW234.34 g/mol
LogP4.12
Rot. Bonds1

About [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate

[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate (PubChem CID 15723223) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate.

Molecular Properties

Compound Name[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate
PubChem CID15723223
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate
SMILESCC(=O)O/C1=C/CCC2=C(CCC2)CC1(C)C
InChIInChI=1S/C15H22O2/c1-11(16)17-14-9-5-7-12-6-4-8-13(12)10-15(14,2)3/h9H,4-8,10H2,1-3H3/b14-9+
InChIKeyCISRIJXMRDEOIO-NTEUORMPSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.12
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 [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate?
The IUPAC name of [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate (CID 15723223) is [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate.
What is the SMILES notation for [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate?
The canonical SMILES for [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate is CC(=O)O/C1=C/CCC2=C(CCC2)CC1(C)C.
What is the InChIKey of [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate?
The InChIKey is CISRIJXMRDEOIO-NTEUORMPSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(16)17-14-9-5-7-12-6-4-8-13(12)10-15(14,2)3/h9H,4-8,10H2,1-3H3/b14-9+.
What are the key properties of [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate?
[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate has a molecular weight of 234.34 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate is sourced from PubChem (CID 15723223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).