4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate

C37H66O9 — CID 153438712

IUPAC4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)/C=C/C(=O)OCCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H66O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(39)44-31-33(32-45-36(41)28-27-35(40)43-30-29-38)46-37(42)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33,38H,3-26,29-32H2,1-2H3/b28-27+
InChIKeyWAQURKKTDYDZBF-BYYHNAKLSA-N
MW654.93 g/mol
LogP8.48
Rot. Bonds33

About 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate

4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate (PubChem CID 153438712) has the molecular formula C37H66O9 and a molecular weight of 654.93 g/mol. Its IUPAC name is 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate
PubChem CID153438712
Molecular FormulaC37H66O9
Molecular Weight654.93 g/mol
Exact Mass654.47
IUPAC Name4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)/C=C/C(=O)OCCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H66O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(39)44-31-33(32-45-36(41)28-27-35(40)43-30-29-38)46-37(42)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33,38H,3-26,29-32H2,1-2H3/b28-27+
InChIKeyWAQURKKTDYDZBF-BYYHNAKLSA-N
XLogP8.48
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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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 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate (CID 153438712) is 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)/C=C/C(=O)OCCO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate?
The InChIKey is WAQURKKTDYDZBF-BYYHNAKLSA-N. The full InChI is InChI=1S/C37H66O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(39)44-31-33(32-45-36(41)28-27-35(40)43-30-29-38)46-37(42)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33,38H,3-26,29-32H2,1-2H3/b28-27+.
What are the key properties of 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate?
4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate has a molecular weight of 654.93 g/mol, XLogP of 8.48, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) (E)-but-2-enedioate is sourced from PubChem (CID 153438712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).