2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate

C39H70O6 — CID 142680840

IUPAC2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCOC(=O)C(CCCCCCCCCCCCCC)COC(C)=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(41)43-33-34-44-39(42)37(35-45-36(3)40)31-29-27-25-23-21-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12+,19-18+
InChIKeyMBWXDAHVTRWZIV-AVYWLMTMSA-N
MW634.98 g/mol
LogP11.16
Rot. Bonds33

About 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate

2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 142680840) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID142680840
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCOC(=O)C(CCCCCCCCCCCCCC)COC(C)=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(41)43-33-34-44-39(42)37(35-45-36(3)40)31-29-27-25-23-21-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12+,19-18+
InChIKeyMBWXDAHVTRWZIV-AVYWLMTMSA-N
XLogP11.16
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 ≤ 511.16
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'}

Analyze 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100936151
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate (CID 142680840) is 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCOC(=O)C(CCCCCCCCCCCCCC)COC(C)=O.
What is the InChIKey of 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is MBWXDAHVTRWZIV-AVYWLMTMSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(41)43-33-34-44-39(42)37(35-45-36(3)40)31-29-27-25-23-21-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12+,19-18+.
What are the key properties of 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate?
2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 634.98 g/mol, XLogP of 11.16, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)hexadecanoyloxy]ethyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 142680840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).