(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid

C11H18O5 — CID 88685493

IUPAC(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(\C(=O)O)C(O)CC
InChIInChI=1S/C11H18O5/c1-3-5-6-7(10(13)14)9(11(15)16)8(12)4-2/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b9-7+
InChIKeyISZHMIKEINVHLP-VQHVLOKHSA-N
MW230.26 g/mol
LogP1.41
Rot. Bonds7

About (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid

(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid (PubChem CID 88685493) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
PubChem CID88685493
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
SMILESCCCC/C(C(=O)O)=C(\C(=O)O)C(O)CC
InChIInChI=1S/C11H18O5/c1-3-5-6-7(10(13)14)9(11(15)16)8(12)4-2/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b9-7+
InChIKeyISZHMIKEINVHLP-VQHVLOKHSA-N
XLogP1.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.41
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

2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
3-hydroxynonane-4,5-dione
CID 89212568
(3Z)-3-(1-hydroxyethylidene)heptan-2-one;(2Z)-2-(1-hydroxyethylidene)hexanoic acid;oxovanadium
CID 54715869
decanoic acid;2-hydroxybutanoic acid
CID 87148491
2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
CID 173169769
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880

Frequently Asked Questions

What is the IUPAC name of (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid?
The IUPAC name of (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid (CID 88685493) is (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid is CCCC/C(C(=O)O)=C(\C(=O)O)C(O)CC.
What is the InChIKey of (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid?
The InChIKey is ISZHMIKEINVHLP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-5-6-7(10(13)14)9(11(15)16)8(12)4-2/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b9-7+.
What are the key properties of (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid?
(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid is sourced from PubChem (CID 88685493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).