methyl [(E)-4-oxopent-2-en-2-yl] carbonate

C7H10O4 — CID 10351945

IUPACmethyl [(E)-4-oxopent-2-en-2-yl] carbonate
SMILESCOC(=O)O/C(C)=C/C(C)=O
InChIInChI=1S/C7H10O4/c1-5(8)4-6(2)11-7(9)10-3/h4H,1-3H3/b6-4+
InChIKeyRPONIAOYKGTEGI-GQCTYLIASA-N
MW158.15 g/mol
LogP1.26
Rot. Bonds2

About methyl [(E)-4-oxopent-2-en-2-yl] carbonate

methyl [(E)-4-oxopent-2-en-2-yl] carbonate (PubChem CID 10351945) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl [(E)-4-oxopent-2-en-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-4-oxopent-2-en-2-yl] carbonate
PubChem CID10351945
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl [(E)-4-oxopent-2-en-2-yl] carbonate
SMILESCOC(=O)O/C(C)=C/C(C)=O
InChIInChI=1S/C7H10O4/c1-5(8)4-6(2)11-7(9)10-3/h4H,1-3H3/b6-4+
InChIKeyRPONIAOYKGTEGI-GQCTYLIASA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of methyl [(E)-4-oxopent-2-en-2-yl] carbonate?
The IUPAC name of methyl [(E)-4-oxopent-2-en-2-yl] carbonate (CID 10351945) is methyl [(E)-4-oxopent-2-en-2-yl] carbonate.
What is the SMILES notation for methyl [(E)-4-oxopent-2-en-2-yl] carbonate?
The canonical SMILES for methyl [(E)-4-oxopent-2-en-2-yl] carbonate is COC(=O)O/C(C)=C/C(C)=O.
What is the InChIKey of methyl [(E)-4-oxopent-2-en-2-yl] carbonate?
The InChIKey is RPONIAOYKGTEGI-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10O4/c1-5(8)4-6(2)11-7(9)10-3/h4H,1-3H3/b6-4+.
What are the key properties of methyl [(E)-4-oxopent-2-en-2-yl] carbonate?
methyl [(E)-4-oxopent-2-en-2-yl] carbonate has a molecular weight of 158.15 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-4-oxopent-2-en-2-yl] carbonate is sourced from PubChem (CID 10351945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).