CID 71769880

C13H15O4 — CID 71769880

IUPAC—
SMILESCOC(=O)C(C/C=C/[C]1[CH][CH][CH][CH]1)C(=O)OC
InChIInChI=1S/C13H15O4/c1-16-12(14)11(13(15)17-2)9-5-8-10-6-3-4-7-10/h3-8,11H,9H2,1-2H3/b8-5+
InChIKeyXQMVJGJYVMDDDC-VMPITWQZSA-N
MW235.26 g/mol
LogP1.30
Rot. Bonds5

About CID 71769880

CID 71769880 (PubChem CID 71769880) has the molecular formula C13H15O4 and a molecular weight of 235.26 g/mol.

Molecular Properties

Compound NameCID 71769880
PubChem CID71769880
Molecular FormulaC13H15O4
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name—
SMILESCOC(=O)C(C/C=C/[C]1[CH][CH][CH][CH]1)C(=O)OC
InChIInChI=1S/C13H15O4/c1-16-12(14)11(13(15)17-2)9-5-8-10-6-3-4-7-10/h3-8,11H,9H2,1-2H3/b8-5+
InChIKeyXQMVJGJYVMDDDC-VMPITWQZSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
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dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
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dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
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dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
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dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
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dimethyl (2S)-2-hydroxy-3-(3-phenylprop-2-enyl)butanedioate
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dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of CID 71769880?
The IUPAC name of CID 71769880 (CID 71769880) is not available.
What is the SMILES notation for CID 71769880?
The canonical SMILES for CID 71769880 is COC(=O)C(C/C=C/[C]1[CH][CH][CH][CH]1)C(=O)OC.
What is the InChIKey of CID 71769880?
The InChIKey is XQMVJGJYVMDDDC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15O4/c1-16-12(14)11(13(15)17-2)9-5-8-10-6-3-4-7-10/h3-8,11H,9H2,1-2H3/b8-5+.
What are the key properties of CID 71769880?
CID 71769880 has a molecular weight of 235.26 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71769880 is sourced from PubChem (CID 71769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).