[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate

C19H30O2 — CID 134735458

IUPAC[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)OC1/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC1
InChIInChI=1S/C19H30O2/c1-15-8-5-9-16(2)11-7-13-19(21-18(4)20)14-17(3)12-6-10-15/h9-10,14,19H,5-8,11-13H2,1-4H3/b15-10+,16-9+,17-14+
InChIKeyHJROHJIWKNEPNB-ZBUIQZEKSA-N
MW290.45 g/mol
LogP5.50
Rot. Bonds1

About [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate

[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate (PubChem CID 134735458) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
PubChem CID134735458
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)OC1/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC1
InChIInChI=1S/C19H30O2/c1-15-8-5-9-16(2)11-7-13-19(21-18(4)20)14-17(3)12-6-10-15/h9-10,14,19H,5-8,11-13H2,1-4H3/b15-10+,16-9+,17-14+
InChIKeyHJROHJIWKNEPNB-ZBUIQZEKSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.50
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 [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The IUPAC name of [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate (CID 134735458) is [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The canonical SMILES for [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate is CC(=O)OC1/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC1.
What is the InChIKey of [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate?
The InChIKey is HJROHJIWKNEPNB-ZBUIQZEKSA-N. The full InChI is InChI=1S/C19H30O2/c1-15-8-5-9-16(2)11-7-13-19(21-18(4)20)14-17(3)12-6-10-15/h9-10,14,19H,5-8,11-13H2,1-4H3/b15-10+,16-9+,17-14+.
What are the key properties of [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate?
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate has a molecular weight of 290.45 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate is sourced from PubChem (CID 134735458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).