2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid

C9H14O5 — CID 54536514

IUPAC2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(CC(C)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-6(8(11)12)7(9(13)14)4-5(2)10/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZADWQERYSGYKCM-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.63
Rot. Bonds5

About 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid

2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid (PubChem CID 54536514) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
PubChem CID54536514
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(CC(C)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-6(8(11)12)7(9(13)14)4-5(2)10/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZADWQERYSGYKCM-UHFFFAOYSA-N
XLogP0.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
(Z)-2,3-bis(2-hydroxypropyl)but-2-enedioate
CID 22903088
CID 90459779
CID 90459779
carbonic acid;2-hydroxypentan-3-one
CID 174710122
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
5-hydroxy-3-(2-hydroxypropyl)-2-methylhex-2-enoic acid
CID 19697270
acetic acid;bis(butan-2-ol)
CID 139558658
ethoxyethane;3-hydroxybutanoic acid
CID 86729964
formic acid;4-hydroxy-2-oxopentanoic acid
CID 159880121
butanoic acid;3-hydroxybutanoic acid
CID 131984541
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The IUPAC name of 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid (CID 54536514) is 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid.
What is the SMILES notation for 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The canonical SMILES for 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid is CCC(C(=O)O)=C(CC(C)O)C(=O)O.
What is the InChIKey of 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid?
The InChIKey is ZADWQERYSGYKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-6(8(11)12)7(9(13)14)4-5(2)10/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid?
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid is sourced from PubChem (CID 54536514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).