1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate

C11H18O8 — CID 150517152

IUPAC1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(O)CCCC(O)(O)O
InChIInChI=1S/C11H18O8/c1-2-18-8(12)5-6-10(14)19-9(13)4-3-7-11(15,16)17/h5-6,9,13,15-17H,2-4,7H2,1H3/b6-5-
InChIKeyIBBADNBNJDQJHT-WAYWQWQTSA-N
MW278.26 g/mol
LogP-1.23
Rot. Bonds8

About 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate

1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate (PubChem CID 150517152) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
PubChem CID150517152
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OC(O)CCCC(O)(O)O
InChIInChI=1S/C11H18O8/c1-2-18-8(12)5-6-10(14)19-9(13)4-3-7-11(15,16)17/h5-6,9,13,15-17H,2-4,7H2,1H3/b6-5-
InChIKeyIBBADNBNJDQJHT-WAYWQWQTSA-N
XLogP-1.23
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(1,5,5,5-tetrahydroxypentyl) (Z)-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-(4,4,4-trihydroxybutyl) (E)-but-2-enedioate
CID 151007463
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
2-bromopropane;diethyl but-2-enedioate
CID 158645585
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
ethyl 4-hydroxyhex-2-enoate
CID 568162
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate (CID 150517152) is 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OC(O)CCCC(O)(O)O.
What is the InChIKey of 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate?
The InChIKey is IBBADNBNJDQJHT-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H18O8/c1-2-18-8(12)5-6-10(14)19-9(13)4-3-7-11(15,16)17/h5-6,9,13,15-17H,2-4,7H2,1H3/b6-5-.
What are the key properties of 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate?
1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate has a molecular weight of 278.26 g/mol, XLogP of -1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate is sourced from PubChem (CID 150517152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).