4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate

C33H59NO9 — CID 134439722

IUPAC4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C33H59NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-29(35)34-24-25-40-31(37)22-23-32(38)42-27-28(43-33(39)20-6-3)26-41-30(36)19-5-2/h28H,4-27H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyGUCQUFPZDATELC-MUUNZHRXSA-N
MW613.83 g/mol
LogP6.51
Rot. Bonds29

About 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate

4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate (PubChem CID 134439722) has the molecular formula C33H59NO9 and a molecular weight of 613.83 g/mol. Its IUPAC name is 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
PubChem CID134439722
Molecular FormulaC33H59NO9
Molecular Weight613.83 g/mol
Exact Mass613.42
IUPAC Name4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC
InChIInChI=1S/C33H59NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-29(35)34-24-25-40-31(37)22-23-32(38)42-27-28(43-33(39)20-6-3)26-41-30(36)19-5-2/h28H,4-27H2,1-3H3,(H,34,35)/t28-/m1/s1
InChIKeyGUCQUFPZDATELC-MUUNZHRXSA-N
XLogP6.51
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.83
LogP ≤ 56.51
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'}

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Related Compounds

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
(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
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816121
[(2S)-2-dodecanoyloxy-3-tridecanoyloxypropyl] pentadecanoate
CID 131804978

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate?
The IUPAC name of 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate (CID 134439722) is 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate.
What is the SMILES notation for 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate?
The canonical SMILES for 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate is CCCCCCCCCCCCCCCC(=O)NCCOC(=O)CCC(=O)OC[C@@H](COC(=O)CCC)OC(=O)CCC.
What is the InChIKey of 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate?
The InChIKey is GUCQUFPZDATELC-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H59NO9/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-29(35)34-24-25-40-31(37)22-23-32(38)42-27-28(43-33(39)20-6-3)26-41-30(36)19-5-2/h28H,4-27H2,1-3H3,(H,34,35)/t28-/m1/s1.
What are the key properties of 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate?
4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate has a molecular weight of 613.83 g/mol, XLogP of 6.51, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate is sourced from PubChem (CID 134439722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).