5-oxo-5-prop-2-enoxypentanoate

C8H11O4- — CID 22245436

IUPAC5-oxo-5-prop-2-enoxypentanoate
SMILESC=CCOC(=O)CCCC(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h2H,1,3-6H2,(H,9,10)/p-1
InChIKeySXTYRTGEBKMOTJ-UHFFFAOYSA-M
MW171.17 g/mol
LogP-0.36
Rot. Bonds6

About 5-oxo-5-prop-2-enoxypentanoate

5-oxo-5-prop-2-enoxypentanoate (PubChem CID 22245436) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is 5-oxo-5-prop-2-enoxypentanoate.

Molecular Properties

Compound Name5-oxo-5-prop-2-enoxypentanoate
PubChem CID22245436
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name5-oxo-5-prop-2-enoxypentanoate
SMILESC=CCOC(=O)CCCC(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h2H,1,3-6H2,(H,9,10)/p-1
InChIKeySXTYRTGEBKMOTJ-UHFFFAOYSA-M
XLogP-0.36
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-hydroxybutanoate
CID 11367059
sodium 3-[(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
CID 118390139
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
CID 173434680
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
5-(chloromethoxy)-5-oxopentanoate
CID 71403842
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-prop-2-enoxypentanoate?
The IUPAC name of 5-oxo-5-prop-2-enoxypentanoate (CID 22245436) is 5-oxo-5-prop-2-enoxypentanoate.
What is the SMILES notation for 5-oxo-5-prop-2-enoxypentanoate?
The canonical SMILES for 5-oxo-5-prop-2-enoxypentanoate is C=CCOC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-oxo-5-prop-2-enoxypentanoate?
The InChIKey is SXTYRTGEBKMOTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4/c1-2-6-12-8(11)5-3-4-7(9)10/h2H,1,3-6H2,(H,9,10)/p-1.
What are the key properties of 5-oxo-5-prop-2-enoxypentanoate?
5-oxo-5-prop-2-enoxypentanoate has a molecular weight of 171.17 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-prop-2-enoxypentanoate is sourced from PubChem (CID 22245436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).