4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid

C17H29NO4 — CID 57099992

IUPAC4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
SMILESCCCCN(CCC=C(C=C(C)C(=O)O)C(=O)O)CCCC
InChIInChI=1S/C17H29NO4/c1-4-6-10-18(11-7-5-2)12-8-9-15(17(21)22)13-14(3)16(19)20/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLOEPMWAKAGTGES-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.32
Rot. Bonds12

About 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid

4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid (PubChem CID 57099992) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
PubChem CID57099992
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
SMILESCCCCN(CCC=C(C=C(C)C(=O)O)C(=O)O)CCCC
InChIInChI=1S/C17H29NO4/c1-4-6-10-18(11-7-5-2)12-8-9-15(17(21)22)13-14(3)16(19)20/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLOEPMWAKAGTGES-UHFFFAOYSA-N
XLogP3.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-heptylidene-2-methylpent-2-enedioic acid
CID 88683247
4-[butyl(ethyl)amino]-2-methylbut-2-enoic acid
CID 77074839
(4R)-4-amino-5-[5-(dibutylamino)-2-methylpent-2-enoyl]oxy-2-methylpent-2-enoic acid
CID 175331995
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
2-[butyl(2-hydroxyethyl)amino]ethanol;2-oxopropanoic acid
CID 173031673
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid?
The IUPAC name of 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid (CID 57099992) is 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid is CCCCN(CCC=C(C=C(C)C(=O)O)C(=O)O)CCCC.
What is the InChIKey of 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid?
The InChIKey is LOEPMWAKAGTGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-4-6-10-18(11-7-5-2)12-8-9-15(17(21)22)13-14(3)16(19)20/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid?
4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid has a molecular weight of 311.42 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid is sourced from PubChem (CID 57099992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).