(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate

C37H66O6 — CID 169297061

IUPAC(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H66O6/c1-4-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(38)42-33-34(37(40)41-6-3)43-36(39)32-30-28-26-24-21-16-14-12-10-8-5-2/h13,15,18-19,34H,4-12,14,16-17,20-33H2,1-3H3/b15-13-,19-18-
InChIKeyNWKFKYISXXVJRF-WITMPDRSSA-N
MW606.93 g/mol
LogP10.52
Rot. Bonds31

About (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate

(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 169297061) has the molecular formula C37H66O6 and a molecular weight of 606.93 g/mol. Its IUPAC name is (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID169297061
Molecular FormulaC37H66O6
Molecular Weight606.93 g/mol
Exact Mass606.49
IUPAC Name(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C37H66O6/c1-4-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(38)42-33-34(37(40)41-6-3)43-36(39)32-30-28-26-24-21-16-14-12-10-8-5-2/h13,15,18-19,34H,4-12,14,16-17,20-33H2,1-3H3/b15-13-,19-18-
InChIKeyNWKFKYISXXVJRF-WITMPDRSSA-N
XLogP10.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 169297061) is (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NWKFKYISXXVJRF-WITMPDRSSA-N. The full InChI is InChI=1S/C37H66O6/c1-4-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(38)42-33-34(37(40)41-6-3)43-36(39)32-30-28-26-24-21-16-14-12-10-8-5-2/h13,15,18-19,34H,4-12,14,16-17,20-33H2,1-3H3/b15-13-,19-18-.
What are the key properties of (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate?
(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 606.93 g/mol, XLogP of 10.52, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 169297061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).