ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid

C12H20O6 — CID 175487339

IUPACethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid
SMILESC=CCC(O)C(=O)OCC.O=C(O)/C=C/CCO
InChIInChI=1S/C7H12O3.C5H8O3/c1-3-5-6(8)7(9)10-4-2;6-4-2-1-3-5(7)8/h3,6,8H,1,4-5H2,2H3;1,3,6H,2,4H2,(H,7,8)/b;3-1+
InChIKeyZKXRHVFJXTZFOU-NBPLQZBRSA-N
MW260.29 g/mol
LogP0.50
Rot. Bonds7

About ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid

ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid (PubChem CID 175487339) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid.

Molecular Properties

Compound Nameethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid
PubChem CID175487339
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid
SMILESC=CCC(O)C(=O)OCC.O=C(O)/C=C/CCO
InChIInChI=1S/C7H12O3.C5H8O3/c1-3-5-6(8)7(9)10-4-2;6-4-2-1-3-5(7)8/h3,6,8H,1,4-5H2,2H3;1,3,6H,2,4H2,(H,7,8)/b;3-1+
InChIKeyZKXRHVFJXTZFOU-NBPLQZBRSA-N
XLogP0.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
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CID 5282707
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ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
docosakis(hex-2-enoic acid);phosphane
CID 174896095
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
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CID 175499439
24-(2-hydroxytetracos-15-enoyloxy)tetracos-2-enoic acid
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(Z)-but-2-enedioic acid;non-3-en-1-ol
CID 175499444
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
CID 19884516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid?
The IUPAC name of ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid (CID 175487339) is ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid.
What is the SMILES notation for ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid?
The canonical SMILES for ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid is C=CCC(O)C(=O)OCC.O=C(O)/C=C/CCO.
What is the InChIKey of ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid?
The InChIKey is ZKXRHVFJXTZFOU-NBPLQZBRSA-N. The full InChI is InChI=1S/C7H12O3.C5H8O3/c1-3-5-6(8)7(9)10-4-2;6-4-2-1-3-5(7)8/h3,6,8H,1,4-5H2,2H3;1,3,6H,2,4H2,(H,7,8)/b;3-1+.
What are the key properties of ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid?
ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxypent-4-enoate;(E)-5-hydroxypent-2-enoic acid is sourced from PubChem (CID 175487339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).