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

C14H18O5 — CID 102375220

IUPAC[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate
SMILESC=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C14H18O5/c1-3-4-8-18-13(16)10(2)19-14(17)11-6-5-7-12(15)9-11/h3,9-10H,1,4-8H2,2H3/t10-/m0/s1
InChIKeySMYDBBBDSAFSRG-JTQLQIEISA-N
MW266.29 g/mol
LogP1.72
Rot. Bonds6

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

[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate (PubChem CID 102375220) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate
PubChem CID102375220
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate
SMILESC=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CCC1
InChIInChI=1S/C14H18O5/c1-3-4-8-18-13(16)10(2)19-14(17)11-6-5-7-12(15)9-11/h3,9-10H,1,4-8H2,2H3/t10-/m0/s1
InChIKeySMYDBBBDSAFSRG-JTQLQIEISA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.72
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'}

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Related Compounds

N-but-3-enyl-N-methyl-3-oxocyclohexene-1-carboxamide
CID 11031026
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
propyl 3-oxocyclopentene-1-carboxylate
CID 102436268
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
but-3-enyl 4-methylbenzoate
CID 13040417
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] 2-methylpropanoate
CID 153317793
but-3-enyl (2R)-2-[(2-cyclopentylacetyl)amino]propanoate
CID 97003915
but-3-enyl (2S)-2-[(2-cyclohexylacetyl)amino]propanoate
CID 95572887

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate?
The IUPAC name of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate (CID 102375220) is [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate?
The canonical SMILES for [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate is C=CCCOC(=O)[C@H](C)OC(=O)C1=CC(=O)CCC1.
What is the InChIKey of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate?
The InChIKey is SMYDBBBDSAFSRG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18O5/c1-3-4-8-18-13(16)10(2)19-14(17)11-6-5-7-12(15)9-11/h3,9-10H,1,4-8H2,2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate?
[(2S)-1-but-3-enoxy-1-oxopropan-2-yl] 3-oxocyclohexene-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.72, 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-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 102375220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).