(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

C39H70O6 — CID 169297055

IUPAC(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C39H70O6/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(41)45-36(39(42)43-6-3)35-44-37(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,36H,4-12,14,16-18,21-35H2,1-3H3/b15-13-,20-19-
InChIKeyLMAXTEMNIOCMCZ-SESCJMQFSA-N
MW634.98 g/mol
LogP11.30
Rot. Bonds33

About (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate

(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 169297055) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID169297055
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C39H70O6/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(41)45-36(39(42)43-6-3)35-44-37(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,36H,4-12,14,16-18,21-35H2,1-3H3/b15-13-,20-19-
InChIKeyLMAXTEMNIOCMCZ-SESCJMQFSA-N
XLogP11.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 511.30
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 (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate (CID 169297055) is (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LMAXTEMNIOCMCZ-SESCJMQFSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(41)45-36(39(42)43-6-3)35-44-37(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,36H,4-12,14,16-18,21-35H2,1-3H3/b15-13-,20-19-.
What are the key properties of (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate?
(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 634.98 g/mol, XLogP of 11.30, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 169297055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).