[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate

C13H16O5 — CID 10977942

IUPAC[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate
SMILESC=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CC1
InChIInChI=1S/C13H16O5/c1-3-4-7-17-12(15)9(2)18-13(16)10-5-6-11(14)8-10/h3,8-9H,1,4-7H2,2H3/t9-/m0/s1
InChIKeyIDAVTBABRXEGBZ-VIFPVBQESA-N
MW252.27 g/mol
LogP1.33
Rot. Bonds6

About [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate

[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate (PubChem CID 10977942) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate
PubChem CID10977942
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate
SMILESC=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CC1
InChIInChI=1S/C13H16O5/c1-3-4-7-17-12(15)9(2)18-13(16)10-5-6-11(14)8-10/h3,8-9H,1,4-7H2,2H3/t9-/m0/s1
InChIKeyIDAVTBABRXEGBZ-VIFPVBQESA-N
XLogP1.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diacetyldihydroterrein
CID 11746725
(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,6,7,8,9,10-hexahydro-2H-oxecin-3-yl (2E)-but-2-enoate
CID 15336474
1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
CID 11995612
Ethyl 3-Oxo-1-cyclopentenecarboxylate
CID 85964472
Propyl 3-oxocyclopent-1-enecarboxylate
CID 102436268
Aspinolide C
CID 139584579
[(2R,3S,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate
CID 172013909
(5-Hexanoyloxy-4-oxocyclopent-2-en-1-yl) hexanoate
CID 9818157
(4-Oxo-5-pentanoyloxycyclopent-2-en-1-yl) pentanoate
CID 17924335
1-propyl-3methoxycarbonyl-3,4,5,8-tetrahydro-5,8-dioxo-1H-benzo-[2,3-c]-pyran
CID 18932666
methyl 5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylate
CID 23356087
Ethyl 2-[4-(3-ethoxy-5-oxocyclopenten-1-yl)butoxy]acetate
CID 54377501

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate?
The IUPAC name of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate (CID 10977942) is [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate?
The canonical SMILES for [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate is C=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CC1.
What is the InChIKey of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate?
The InChIKey is IDAVTBABRXEGBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16O5/c1-3-4-7-17-12(15)9(2)18-13(16)10-5-6-11(14)8-10/h3,8-9H,1,4-7H2,2H3/t9-/m0/s1.
What are the key properties of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate?
[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 10977942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).