(E)-5-oxo-5-propoxypent-2-enoic acid

C8H12O4 — CID 101278075

IUPAC(E)-5-oxo-5-propoxypent-2-enoic acid
SMILESCCCOC(=O)C/C=C/C(=O)O
InChIInChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10)/b4-3+
InChIKeyATQYUIQHYQLPBL-ONEGZZNKSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About (E)-5-oxo-5-propoxypent-2-enoic acid

(E)-5-oxo-5-propoxypent-2-enoic acid (PubChem CID 101278075) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-5-oxo-5-propoxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-oxo-5-propoxypent-2-enoic acid
PubChem CID101278075
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-5-oxo-5-propoxypent-2-enoic acid
SMILESCCCOC(=O)C/C=C/C(=O)O
InChIInChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10)/b4-3+
InChIKeyATQYUIQHYQLPBL-ONEGZZNKSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-oxo-5-propoxypent-2-enoic acid 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

ditridecyl pent-2-enedioate
CID 91501346
5-butanoyloxypent-2-enoic acid
CID 162252615
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
6-butanoyloxyhex-2-enoic acid
CID 158638113
(E)-hex-2-enoic acid
CID 5282707
ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl hept-3-enoate
CID 533698
pentyl pent-3-enoate
CID 54134172
docosakis(hex-2-enoic acid);phosphane
CID 174896095
bismuthane;propyl pentanoate
CID 174550006
propyl 3-aminoprop-2-enoate
CID 154061664
pent-2-enedioic acid
CID 87399612

Frequently Asked Questions

What is the IUPAC name of (E)-5-oxo-5-propoxypent-2-enoic acid?
The IUPAC name of (E)-5-oxo-5-propoxypent-2-enoic acid (CID 101278075) is (E)-5-oxo-5-propoxypent-2-enoic acid.
What is the SMILES notation for (E)-5-oxo-5-propoxypent-2-enoic acid?
The canonical SMILES for (E)-5-oxo-5-propoxypent-2-enoic acid is CCCOC(=O)C/C=C/C(=O)O.
What is the InChIKey of (E)-5-oxo-5-propoxypent-2-enoic acid?
The InChIKey is ATQYUIQHYQLPBL-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h3-4H,2,5-6H2,1H3,(H,9,10)/b4-3+.
What are the key properties of (E)-5-oxo-5-propoxypent-2-enoic acid?
(E)-5-oxo-5-propoxypent-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-oxo-5-propoxypent-2-enoic acid is sourced from PubChem (CID 101278075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).