(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate

C39H70O6 — CID 162976184

IUPAC(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
SMILESCC=CC=CC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H70O6/c1-4-7-10-12-14-16-18-19-21-23-25-27-30-32-38(41)44-35-36(45-39(42)33-28-9-6-3)34-43-37(40)31-29-26-24-22-20-17-15-13-11-8-5-2/h6,9,28,33,36H,4-5,7-8,10-27,29-32,34-35H2,1-3H3
InChIKeyRMFXLGVMJYOFQT-UHFFFAOYSA-N
MW634.98 g/mol
LogP11.30
Rot. Bonds33

About (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate

(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate (PubChem CID 162976184) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate.

Molecular Properties

Compound Name(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
PubChem CID162976184
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Name(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
SMILESCC=CC=CC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H70O6/c1-4-7-10-12-14-16-18-19-21-23-25-27-30-32-38(41)44-35-36(45-39(42)33-28-9-6-3)34-43-37(40)31-29-26-24-22-20-17-15-13-11-8-5-2/h6,9,28,33,36H,4-5,7-8,10-27,29-32,34-35H2,1-3H3
InChIKeyRMFXLGVMJYOFQT-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate?
The IUPAC name of (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate (CID 162976184) is (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate.
What is the SMILES notation for (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate?
The canonical SMILES for (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate is CC=CC=CC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate?
The InChIKey is RMFXLGVMJYOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-7-10-12-14-16-18-19-21-23-25-27-30-32-38(41)44-35-36(45-39(42)33-28-9-6-3)34-43-37(40)31-29-26-24-22-20-17-15-13-11-8-5-2/h6,9,28,33,36H,4-5,7-8,10-27,29-32,34-35H2,1-3H3.
What are the key properties of (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate?
(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate 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 (2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate is sourced from PubChem (CID 162976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).