[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate

C17H26O3 — CID 5363607

IUPAC[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C=O
InChIInChI=1S/C17H26O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,13H,5-6,8-9,12H2,1-4H3/b14-7+,15-11+,16-10+
InChIKeyLRIUGFZTYQJCLE-JDDBBKIWSA-N
MW278.39 g/mol
LogP4.15
Rot. Bonds9

About [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate

[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate (PubChem CID 5363607) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate
PubChem CID5363607
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C=O
InChIInChI=1S/C17H26O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,13H,5-6,8-9,12H2,1-4H3/b14-7+,15-11+,16-10+
InChIKeyLRIUGFZTYQJCLE-JDDBBKIWSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The IUPAC name of [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate (CID 5363607) is [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The canonical SMILES for [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C=O.
What is the InChIKey of [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate?
The InChIKey is LRIUGFZTYQJCLE-JDDBBKIWSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(8-6-10-16(3)13-18)7-5-9-15(2)11-12-20-17(4)19/h7,10-11,13H,5-6,8-9,12H2,1-4H3/b14-7+,15-11+,16-10+.
What are the key properties of [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate?
[(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienyl] acetate is sourced from PubChem (CID 5363607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).