2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate

C18H28O2 — CID 6441362

IUPAC2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate
SMILESCC(=O)OCC/C1=C/C/C=C(/C)CCC2C1CC2(C)C
InChIInChI=1S/C18H28O2/c1-13-6-5-7-15(10-11-20-14(2)19)16-12-18(3,4)17(16)9-8-13/h6-7,16-17H,5,8-12H2,1-4H3/b13-6-,15-7-
InChIKeyWXTWOJBDAKYXLP-GWMOXCNNSA-N
MW276.42 g/mol
LogP4.66
Rot. Bonds3

About 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate

2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate (PubChem CID 6441362) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate.

Molecular Properties

Compound Name2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate
PubChem CID6441362
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate
SMILESCC(=O)OCC/C1=C/C/C=C(/C)CCC2C1CC2(C)C
InChIInChI=1S/C18H28O2/c1-13-6-5-7-15(10-11-20-14(2)19)16-12-18(3,4)17(16)9-8-13/h6-7,16-17H,5,8-12H2,1-4H3/b13-6-,15-7-
InChIKeyWXTWOJBDAKYXLP-GWMOXCNNSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.66
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-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate?
The IUPAC name of 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate (CID 6441362) is 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate.
What is the SMILES notation for 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate?
The canonical SMILES for 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate is CC(=O)OCC/C1=C/C/C=C(/C)CCC2C1CC2(C)C.
What is the InChIKey of 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate?
The InChIKey is WXTWOJBDAKYXLP-GWMOXCNNSA-N. The full InChI is InChI=1S/C18H28O2/c1-13-6-5-7-15(10-11-20-14(2)19)16-12-18(3,4)17(16)9-8-13/h6-7,16-17H,5,8-12H2,1-4H3/b13-6-,15-7-.
What are the key properties of 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate?
2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate has a molecular weight of 276.42 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-6,10,10-trimethyl-2-bicyclo[7.2.0]undeca-2,5-dienyl]ethyl acetate is sourced from PubChem (CID 6441362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).