3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

C33H64N2O4 — CID 153374844

IUPAC3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CC(=O)O)NCCCN(CCCC)CCCC
InChIInChI=1S/C33H64N2O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39-33(38)31(30-32(36)37)34-25-24-28-35(26-8-5-2)27-9-6-3/h15-16,31,34H,4-14,17-30H2,1-3H3,(H,36,37)/b16-15-
InChIKeyQPZVHFAFJUNEPK-NXVVXOECSA-N
MW552.89 g/mol
LogP8.29
Rot. Bonds30

About 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (PubChem CID 153374844) has the molecular formula C33H64N2O4 and a molecular weight of 552.89 g/mol. Its IUPAC name is 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
PubChem CID153374844
Molecular FormulaC33H64N2O4
Molecular Weight552.89 g/mol
Exact Mass552.49
IUPAC Name3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CC(=O)O)NCCCN(CCCC)CCCC
InChIInChI=1S/C33H64N2O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39-33(38)31(30-32(36)37)34-25-24-28-35(26-8-5-2)27-9-6-3/h15-16,31,34H,4-14,17-30H2,1-3H3,(H,36,37)/b16-15-
InChIKeyQPZVHFAFJUNEPK-NXVVXOECSA-N
XLogP8.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
2-[3-(dibutylamino)propylamino]-4-[2-[2-[2-[2-[(Z)-octadec-9-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 153295814
(3S)-3-amino-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 175715553
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
CID 54498466
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The IUPAC name of 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (CID 153374844) is 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(CC(=O)O)NCCCN(CCCC)CCCC.
What is the InChIKey of 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The InChIKey is QPZVHFAFJUNEPK-NXVVXOECSA-N. The full InChI is InChI=1S/C33H64N2O4/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-39-33(38)31(30-32(36)37)34-25-24-28-35(26-8-5-2)27-9-6-3/h15-16,31,34H,4-14,17-30H2,1-3H3,(H,36,37)/b16-15-.
What are the key properties of 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid has a molecular weight of 552.89 g/mol, XLogP of 8.29, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dibutylamino)propylamino]-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 153374844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).