3-oxopent-4-enyl 3-oxobutanoate

C9H12O4 — CID 151844428

IUPAC3-oxopent-4-enyl 3-oxobutanoate
SMILESC=CC(=O)CCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-3-8(11)4-5-13-9(12)6-7(2)10/h3H,1,4-6H2,2H3
InChIKeySHIUECPWMPFOPB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds6

About 3-oxopent-4-enyl 3-oxobutanoate

3-oxopent-4-enyl 3-oxobutanoate (PubChem CID 151844428) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-oxopent-4-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-oxopent-4-enyl 3-oxobutanoate
PubChem CID151844428
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-oxopent-4-enyl 3-oxobutanoate
SMILESC=CC(=O)CCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-3-8(11)4-5-13-9(12)6-7(2)10/h3H,1,4-6H2,2H3
InChIKeySHIUECPWMPFOPB-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethenoxyethyl 3-oxobutanoate
CID 23370733
3-carbamoylbut-3-enyl 3-oxobutanoate
CID 141460171
2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
CID 20976000
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
CID 172821251
pent-3-enyl 3-oxobutanoate
CID 54469402
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
2,3-dioxopent-4-enyl 3-oxobutanoate
CID 54042032
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
CID 97049833
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
2-[bis[2-(3-oxobutanoyloxy)ethyl]alumanyl]ethyl 3-oxobutanoate
CID 175203959
(3-bromo-3-methylbutyl) 3-oxobutanoate
CID 174962981

Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-enyl 3-oxobutanoate?
The IUPAC name of 3-oxopent-4-enyl 3-oxobutanoate (CID 151844428) is 3-oxopent-4-enyl 3-oxobutanoate.
What is the SMILES notation for 3-oxopent-4-enyl 3-oxobutanoate?
The canonical SMILES for 3-oxopent-4-enyl 3-oxobutanoate is C=CC(=O)CCOC(=O)CC(C)=O.
What is the InChIKey of 3-oxopent-4-enyl 3-oxobutanoate?
The InChIKey is SHIUECPWMPFOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-8(11)4-5-13-9(12)6-7(2)10/h3H,1,4-6H2,2H3.
What are the key properties of 3-oxopent-4-enyl 3-oxobutanoate?
3-oxopent-4-enyl 3-oxobutanoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopent-4-enyl 3-oxobutanoate is sourced from PubChem (CID 151844428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).