ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate

C8H12O4 — CID 88770725

IUPACethyl [(Z)-4-oxopent-2-en-2-yl] carbonate
SMILESCCOC(=O)O/C(C)=C\C(C)=O
InChIInChI=1S/C8H12O4/c1-4-11-8(10)12-7(3)5-6(2)9/h5H,4H2,1-3H3/b7-5-
InChIKeyQXUNQPAQJZSTCC-ALCCZGGFSA-N
MW172.18 g/mol
LogP1.65
Rot. Bonds3

About ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate

ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate (PubChem CID 88770725) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [(Z)-4-oxopent-2-en-2-yl] carbonate
PubChem CID88770725
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl [(Z)-4-oxopent-2-en-2-yl] carbonate
SMILESCCOC(=O)O/C(C)=C\C(C)=O
InChIInChI=1S/C8H12O4/c1-4-11-8(10)12-7(3)5-6(2)9/h5H,4H2,1-3H3/b7-5-
InChIKeyQXUNQPAQJZSTCC-ALCCZGGFSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
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

methyl [(E)-4-oxopent-2-en-2-yl] carbonate
CID 10351945
ethoxycarbonyl acetate
CID 169432619
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
CID 175796855
CID 175796855
[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl] ethyl carbonate
CID 54604290
ethoxycarbonyl 2-amino-2-oxoacetate
CID 174250262
(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
CID 45085695
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
ethoxycarbonyloxymethoxymethyl ethyl carbonate
CID 142756637
4-aminohex-3-en-2-one
CID 57357968
CID 59042173
CID 59042173

Frequently Asked Questions

What is the IUPAC name of ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate?
The IUPAC name of ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate (CID 88770725) is ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate.
What is the SMILES notation for ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate?
The canonical SMILES for ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate is CCOC(=O)O/C(C)=C\C(C)=O.
What is the InChIKey of ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate?
The InChIKey is QXUNQPAQJZSTCC-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-11-8(10)12-7(3)5-6(2)9/h5H,4H2,1-3H3/b7-5-.
What are the key properties of ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate?
ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate has a molecular weight of 172.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate is sourced from PubChem (CID 88770725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).