4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

C39H72O8 — CID 102042699

IUPAC4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)/t35-/m0/s1
InChIKeyGNENAKXIVCYCIZ-DHUJRADRSA-N
MW669.00 g/mol
LogP10.81
Rot. Bonds36

About 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid (PubChem CID 102042699) has the molecular formula C39H72O8 and a molecular weight of 669.00 g/mol. Its IUPAC name is 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
PubChem CID102042699
Molecular FormulaC39H72O8
Molecular Weight669.00 g/mol
Exact Mass668.52
IUPAC Name4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)/t35-/m0/s1
InChIKeyGNENAKXIVCYCIZ-DHUJRADRSA-N
XLogP10.81
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 10211876
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
CID 23322903
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
CID 131816121
[(2S)-2-dodecanoyloxy-3-tridecanoyloxypropyl] pentadecanoate
CID 131804978
[(2S)-1-hexadecanoyloxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
CID 131813040
[(2S)-1-decanoyloxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 131778995
2,3-di(octanoyloxy)propyl octanoate
CID 87154067
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid (CID 102042699) is 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid?
The InChIKey is GNENAKXIVCYCIZ-DHUJRADRSA-N. The full InChI is InChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)/t35-/m0/s1.
What are the key properties of 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid?
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid has a molecular weight of 669.00 g/mol, XLogP of 10.81, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 102042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).