[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate

C9H12O4 — CID 164665370

IUPAC[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate
SMILESCOC(=O)OC(/C=C/C=O)C1CC1
InChIInChI=1S/C9H12O4/c1-12-9(11)13-8(3-2-6-10)7-4-5-7/h2-3,6-8H,4-5H2,1H3/b3-2+
InChIKeyVWFSUALQRCNUDR-NSCUHMNNSA-N
MW184.19 g/mol
LogP1.30
Rot. Bonds4

About [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate

[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate (PubChem CID 164665370) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate
PubChem CID164665370
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate
SMILESCOC(=O)OC(/C=C/C=O)C1CC1
InChIInChI=1S/C9H12O4/c1-12-9(11)13-8(3-2-6-10)7-4-5-7/h2-3,6-8H,4-5H2,1H3/b3-2+
InChIKeyVWFSUALQRCNUDR-NSCUHMNNSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate?
The IUPAC name of [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate (CID 164665370) is [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate is COC(=O)OC(/C=C/C=O)C1CC1.
What is the InChIKey of [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate?
The InChIKey is VWFSUALQRCNUDR-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-9(11)13-8(3-2-6-10)7-4-5-7/h2-3,6-8H,4-5H2,1H3/b3-2+.
What are the key properties of [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate?
[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate has a molecular weight of 184.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate is sourced from PubChem (CID 164665370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).