1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate

C10H16O7 — CID 151007463

IUPAC1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCC(O)(O)O
InChIInChI=1S/C10H16O7/c1-2-16-8(11)4-5-9(12)17-7-3-6-10(13,14)15/h4-5,13-15H,2-3,6-7H2,1H3/b5-4+
InChIKeyLVJWHIKLRVJDRL-SNAWJCMRSA-N
MW248.23 g/mol
LogP-0.94
Rot. Bonds7

About 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate

1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate (PubChem CID 151007463) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
PubChem CID151007463
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCCCC(O)(O)O
InChIInChI=1S/C10H16O7/c1-2-16-8(11)4-5-9(12)17-7-3-6-10(13,14)15/h4-5,13-15H,2-3,6-7H2,1H3/b5-4+
InChIKeyLVJWHIKLRVJDRL-SNAWJCMRSA-N
XLogP-0.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
CID 150517152
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
CID 54125586
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(4-ethoxybutyl) (Z)-but-2-enedioate
CID 87899357
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
1-O-butyl 4-O-tris[[(Z)-4-butoxy-4-oxobut-2-enoyl]oxy]stannyl (Z)-but-2-enedioate
CID 140916914
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
CID 57489595
CID 57489595
CID 87309385
CID 87309385

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate (CID 151007463) is 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCCCC(O)(O)O.
What is the InChIKey of 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate?
The InChIKey is LVJWHIKLRVJDRL-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O7/c1-2-16-8(11)4-5-9(12)17-7-3-6-10(13,14)15/h4-5,13-15H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate has a molecular weight of 248.23 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate is sourced from PubChem (CID 151007463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).