propyl (Z)-2-hydroxy-4-oxopent-2-enoate

C8H12O4 — CID 99118679

IUPACpropyl (Z)-2-hydroxy-4-oxopent-2-enoate
SMILESCCCOC(=O)/C(O)=C/C(C)=O
InChIInChI=1S/C8H12O4/c1-3-4-12-8(11)7(10)5-6(2)9/h5,10H,3-4H2,1-2H3/b7-5-
InChIKeyHKJCZAFIMNEHGX-ALCCZGGFSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About propyl (Z)-2-hydroxy-4-oxopent-2-enoate

propyl (Z)-2-hydroxy-4-oxopent-2-enoate (PubChem CID 99118679) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is propyl (Z)-2-hydroxy-4-oxopent-2-enoate.

Molecular Properties

Compound Namepropyl (Z)-2-hydroxy-4-oxopent-2-enoate
PubChem CID99118679
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namepropyl (Z)-2-hydroxy-4-oxopent-2-enoate
SMILESCCCOC(=O)/C(O)=C/C(C)=O
InChIInChI=1S/C8H12O4/c1-3-4-12-8(11)7(10)5-6(2)9/h5,10H,3-4H2,1-2H3/b7-5-
InChIKeyHKJCZAFIMNEHGX-ALCCZGGFSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid diethyl ester
CID 3010941
3-Hydroxy-5-methyl-2,5-dihydrofuran-2-one
CID 12435924
(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl acetate
CID 12216388
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid ethyl ester
CID 3010939
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
CID 44566756
diethyl (2Z,4Z)-2,5-dihydroxyhexa-2,4-dienedioate
CID 54681595
Diethyl 2-hydroxyfumarate
CID 54676712

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-2-hydroxy-4-oxopent-2-enoate?
The IUPAC name of propyl (Z)-2-hydroxy-4-oxopent-2-enoate (CID 99118679) is propyl (Z)-2-hydroxy-4-oxopent-2-enoate.
What is the SMILES notation for propyl (Z)-2-hydroxy-4-oxopent-2-enoate?
The canonical SMILES for propyl (Z)-2-hydroxy-4-oxopent-2-enoate is CCCOC(=O)/C(O)=C/C(C)=O.
What is the InChIKey of propyl (Z)-2-hydroxy-4-oxopent-2-enoate?
The InChIKey is HKJCZAFIMNEHGX-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-12-8(11)7(10)5-6(2)9/h5,10H,3-4H2,1-2H3/b7-5-.
What are the key properties of propyl (Z)-2-hydroxy-4-oxopent-2-enoate?
propyl (Z)-2-hydroxy-4-oxopent-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-2-hydroxy-4-oxopent-2-enoate is sourced from PubChem (CID 99118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).