4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid

C17H27NO10 — CID 175901710

IUPAC4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)OC(COC(=O)CCC(=O)O)COC(=O)CCC(=O)O
InChIInChI=1S/C17H27NO10/c1-18(2)9-3-4-17(25)28-12(10-26-15(23)7-5-13(19)20)11-27-16(24)8-6-14(21)22/h12H,3-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLLPPNVSIVCZQHV-UHFFFAOYSA-N
MW405.40 g/mol
LogP0.06
Rot. Bonds15

About 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid

4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid (PubChem CID 175901710) has the molecular formula C17H27NO10 and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
PubChem CID175901710
Molecular FormulaC17H27NO10
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)OC(COC(=O)CCC(=O)O)COC(=O)CCC(=O)O
InChIInChI=1S/C17H27NO10/c1-18(2)9-3-4-17(25)28-12(10-26-15(23)7-5-13(19)20)11-27-16(24)8-6-14(21)22/h12H,3-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLLPPNVSIVCZQHV-UHFFFAOYSA-N
XLogP0.06
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(dimethylamino)butanoyloxy]-2-tetradecanoyloxypropyl] tetradecanoate
CID 19361151
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
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
4-[2,3-bis[[8-(dihexylamino)-8-oxooctanoyl]oxy]propoxy]-4-oxobutanoic acid
CID 178056619
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
CID 168884847

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid (CID 175901710) is 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid is CN(C)CCCC(=O)OC(COC(=O)CCC(=O)O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid?
The InChIKey is LLPPNVSIVCZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO10/c1-18(2)9-3-4-17(25)28-12(10-26-15(23)7-5-13(19)20)11-27-16(24)8-6-14(21)22/h12H,3-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid?
4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid has a molecular weight of 405.40 g/mol, XLogP of 0.06, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 175901710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).