butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate

C55H104O10 — CID 174783024

IUPACbutanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C51H98O6.C4H6O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;5-3(6)1-2-4(7)8/h48H,4-47H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNQKDWTQREAZPSL-UHFFFAOYSA-N
MW925.43 g/mol
LogP16.36
Rot. Bonds50

About butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate

butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate (PubChem CID 174783024) has the molecular formula C55H104O10 and a molecular weight of 925.43 g/mol. Its IUPAC name is butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate.

Molecular Properties

Compound Namebutanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
PubChem CID174783024
Molecular FormulaC55H104O10
Molecular Weight925.43 g/mol
Exact Mass924.76
IUPAC Namebutanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C51H98O6.C4H6O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;5-3(6)1-2-4(7)8/h48H,4-47H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyNQKDWTQREAZPSL-UHFFFAOYSA-N
XLogP16.36
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.43
LogP ≤ 516.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 102042699
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 butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The IUPAC name of butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate (CID 174783024) is butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate.
What is the SMILES notation for butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The canonical SMILES for butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The InChIKey is NQKDWTQREAZPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O6.C4H6O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;5-3(6)1-2-4(7)8/h48H,4-47H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate?
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate has a molecular weight of 925.43 g/mol, XLogP of 16.36, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate is sourced from PubChem (CID 174783024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).