[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate

C17H26O2 — CID 102601050

IUPAC[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate
SMILESC=C1CCC(OC(C)=O)/C(C)=C/CC2C1CC2(C)C
InChIInChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6+
InChIKeyOCLOVRSVPZPWHE-WUXMJOGZSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds1

About [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate

[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate (PubChem CID 102601050) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate.

Molecular Properties

Compound Name[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate
PubChem CID102601050
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate
SMILESC=C1CCC(OC(C)=O)/C(C)=C/CC2C1CC2(C)C
InChIInChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6+
InChIKeyOCLOVRSVPZPWHE-WUXMJOGZSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
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 [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate?
The IUPAC name of [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate (CID 102601050) is [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate.
What is the SMILES notation for [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate?
The canonical SMILES for [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate is C=C1CCC(OC(C)=O)/C(C)=C/CC2C1CC2(C)C.
What is the InChIKey of [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate?
The InChIKey is OCLOVRSVPZPWHE-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h6,14-16H,1,7-10H2,2-5H3/b12-6+.
What are the key properties of [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate?
[(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undec-3-enyl] acetate is sourced from PubChem (CID 102601050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).