1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate

C10H16O5 — CID 54364251

IUPAC1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCCO
InChIInChI=1S/C10H16O5/c1-2-14-9(12)5-6-10(13)15-8-4-3-7-11/h5-6,11H,2-4,7-8H2,1H3
InChIKeyUOQQXEPAGBSNDH-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.42
Rot. Bonds7

About 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate

1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate (PubChem CID 54364251) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
PubChem CID54364251
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCCO
InChIInChI=1S/C10H16O5/c1-2-14-9(12)5-6-10(13)15-8-4-3-7-11/h5-6,11H,2-4,7-8H2,1H3
InChIKeyUOQQXEPAGBSNDH-UHFFFAOYSA-N
XLogP0.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
CID 54125586
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
bis(4-ethoxybutyl) (Z)-but-2-enedioate
CID 87899357
1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
CID 151007463
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate (CID 54364251) is 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate is CCOC(=O)C=CC(=O)OCCCCO.
What is the InChIKey of 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate?
The InChIKey is UOQQXEPAGBSNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-14-9(12)5-6-10(13)15-8-4-3-7-11/h5-6,11H,2-4,7-8H2,1H3.
What are the key properties of 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate?
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate has a molecular weight of 216.23 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate is sourced from PubChem (CID 54364251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).