4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid

C47H86N2O10 — CID 178056619

IUPAC4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
SMILESCCCCCCN(CCCCCC)C(=O)CCCCCCC(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCCCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C47H86N2O10/c1-5-9-13-25-35-48(36-26-14-10-6-2)42(50)29-21-17-19-23-31-45(54)57-39-41(40-58-46(55)34-33-44(52)53)59-47(56)32-24-20-18-22-30-43(51)49(37-27-15-11-7-3)38-28-16-12-8-4/h41H,5-40H2,1-4H3,(H,52,53)
InChIKeyZDZDOBVHRRRNQG-UHFFFAOYSA-N
MW839.21 g/mol
LogP10.51
Rot. Bonds42

About 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid

4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid (PubChem CID 178056619) has the molecular formula C47H86N2O10 and a molecular weight of 839.21 g/mol. Its IUPAC name is 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
PubChem CID178056619
Molecular FormulaC47H86N2O10
Molecular Weight839.21 g/mol
Exact Mass838.63
IUPAC Name4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
SMILESCCCCCCN(CCCCCC)C(=O)CCCCCCC(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCCCCCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C47H86N2O10/c1-5-9-13-25-35-48(36-26-14-10-6-2)42(50)29-21-17-19-23-31-45(54)57-39-41(40-58-46(55)34-33-44(52)53)59-47(56)32-24-20-18-22-30-43(51)49(37-27-15-11-7-3)38-28-16-12-8-4/h41H,5-40H2,1-4H3,(H,52,53)
InChIKeyZDZDOBVHRRRNQG-UHFFFAOYSA-N
XLogP10.51
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.21
LogP ≤ 510.51
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

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
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
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid (CID 178056619) is 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid is CCCCCCN(CCCCCC)C(=O)CCCCCCC(=O)OCC(COC(=O)CCC(=O)O)OC(=O)CCCCCCC(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid?
The InChIKey is ZDZDOBVHRRRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H86N2O10/c1-5-9-13-25-35-48(36-26-14-10-6-2)42(50)29-21-17-19-23-31-45(54)57-39-41(40-58-46(55)34-33-44(52)53)59-47(56)32-24-20-18-22-30-43(51)49(37-27-15-11-7-3)38-28-16-12-8-4/h41H,5-40H2,1-4H3,(H,52,53).
What are the key properties of 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid?
4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid has a molecular weight of 839.21 g/mol, XLogP of 10.51, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 178056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).