CID 11617046

C12H11O4 — CID 11617046

IUPAC—
SMILESCC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1
InChIInChI=1S/C12H11O4/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8/h3-7H,1-2H3
InChIKeyVHNWJBCIIZLMLH-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.45
Rot. Bonds1

About CID 11617046

CID 11617046 (PubChem CID 11617046) has the molecular formula C12H11O4 and a molecular weight of 219.22 g/mol.

Molecular Properties

Compound NameCID 11617046
PubChem CID11617046
Molecular FormulaC12H11O4
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Name—
SMILESCC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1
InChIInChI=1S/C12H11O4/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8/h3-7H,1-2H3
InChIKeyVHNWJBCIIZLMLH-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11617046?
The IUPAC name of CID 11617046 (CID 11617046) is not available.
What is the SMILES notation for CID 11617046?
The canonical SMILES for CID 11617046 is CC1(C)OC(=O)C(=CC2=C[CH]C=C2)C(=O)O1.
What is the InChIKey of CID 11617046?
The InChIKey is VHNWJBCIIZLMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O4/c1-12(2)15-10(13)9(11(14)16-12)7-8-5-3-4-6-8/h3-7H,1-2H3.
What are the key properties of CID 11617046?
CID 11617046 has a molecular weight of 219.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11617046 is sourced from PubChem (CID 11617046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).