[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate

C17H26O2 — CID 10491749

IUPAC[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
SMILESC=C/C(C)=C/CC(OC(C)=O)C(=C)CCC=C(C)C
InChIInChI=1S/C17H26O2/c1-7-14(4)11-12-17(19-16(6)18)15(5)10-8-9-13(2)3/h7,9,11,17H,1,5,8,10,12H2,2-4,6H3/b14-11+
InChIKeyAPGBIBLWIBJPQD-SDNWHVSQSA-N
MW262.39 g/mol
LogP4.74
Rot. Bonds8

About [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate

[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate (PubChem CID 10491749) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate.

Molecular Properties

Compound Name[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
PubChem CID10491749
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
SMILESC=C/C(C)=C/CC(OC(C)=O)C(=C)CCC=C(C)C
InChIInChI=1S/C17H26O2/c1-7-14(4)11-12-17(19-16(6)18)15(5)10-8-9-13(2)3/h7,9,11,17H,1,5,8,10,12H2,2-4,6H3/b14-11+
InChIKeyAPGBIBLWIBJPQD-SDNWHVSQSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate?
The IUPAC name of [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate (CID 10491749) is [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate.
What is the SMILES notation for [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate?
The canonical SMILES for [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate is C=C/C(C)=C/CC(OC(C)=O)C(=C)CCC=C(C)C.
What is the InChIKey of [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate?
The InChIKey is APGBIBLWIBJPQD-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H26O2/c1-7-14(4)11-12-17(19-16(6)18)15(5)10-8-9-13(2)3/h7,9,11,17H,1,5,8,10,12H2,2-4,6H3/b14-11+.
What are the key properties of [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate?
[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate is sourced from PubChem (CID 10491749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).