2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid

C20H34O6 — CID 91516284

IUPAC2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid
SMILESCCCCCCCCC(=O)CC(C(=O)O)=C(CCCOCCC)C(=O)O
InChIInChI=1S/C20H34O6/c1-3-5-6-7-8-9-11-16(21)15-18(20(24)25)17(19(22)23)12-10-14-26-13-4-2/h3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJOYLXLAMNQOINB-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.37
Rot. Bonds17

About 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid

2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid (PubChem CID 91516284) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid
PubChem CID91516284
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid
SMILESCCCCCCCCC(=O)CC(C(=O)O)=C(CCCOCCC)C(=O)O
InChIInChI=1S/C20H34O6/c1-3-5-6-7-8-9-11-16(21)15-18(20(24)25)17(19(22)23)12-10-14-26-13-4-2/h3-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJOYLXLAMNQOINB-UHFFFAOYSA-N
XLogP4.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
1-propoxyhenicosan-4-one
CID 157232243
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
heptacosane-10,12-dione
CID 14235516
decan-3-one;N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;6-(2-propoxyethoxy)hexan-3-one;tridecan-3-one;undecane;undecan-3-one
CID 163571556
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
2,4-dioxodecanoic acid
CID 21475711
15-pentoxypentadecanoic acid
CID 89280169
1-hexoxyundecan-2-one
CID 57063853
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid?
The IUPAC name of 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid (CID 91516284) is 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid?
The canonical SMILES for 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid is CCCCCCCCC(=O)CC(C(=O)O)=C(CCCOCCC)C(=O)O.
What is the InChIKey of 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid?
The InChIKey is JOYLXLAMNQOINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-3-5-6-7-8-9-11-16(21)15-18(20(24)25)17(19(22)23)12-10-14-26-13-4-2/h3-15H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid?
2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid has a molecular weight of 370.49 g/mol, XLogP of 4.37, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxodecyl)-3-(3-propoxypropyl)but-2-enedioic acid is sourced from PubChem (CID 91516284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).