CID 177168298

C11H9AlO3 — CID 177168298

IUPAC—
SMILESO=C(O)CCc1ccc(OC#C[Al])cc1
InChIInChI=1S/C11H9O3.Al/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-4,6-7H,5,8H2,(H,12,13);
InChIKeyGSTUKMNTZLHSAD-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.17
Rot. Bonds4

About CID 177168298

CID 177168298 (PubChem CID 177168298) has the molecular formula C11H9AlO3 and a molecular weight of 216.17 g/mol.

Molecular Properties

Compound NameCID 177168298
PubChem CID177168298
Molecular FormulaC11H9AlO3
Molecular Weight216.17 g/mol
Exact Mass216.04
IUPAC Name—
SMILESO=C(O)CCc1ccc(OC#C[Al])cc1
InChIInChI=1S/C11H9O3.Al/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-4,6-7H,5,8H2,(H,12,13);
InChIKeyGSTUKMNTZLHSAD-UHFFFAOYSA-N
XLogP1.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-methoxycarbonylphenyl)propanoic acid
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4-(2-carboxyethyl)phenolate
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3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 177168298?
The IUPAC name of CID 177168298 (CID 177168298) is not available.
What is the SMILES notation for CID 177168298?
The canonical SMILES for CID 177168298 is O=C(O)CCc1ccc(OC#C[Al])cc1.
What is the InChIKey of CID 177168298?
The InChIKey is GSTUKMNTZLHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9O3.Al/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13;/h3-4,6-7H,5,8H2,(H,12,13);.
What are the key properties of CID 177168298?
CID 177168298 has a molecular weight of 216.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177168298 is sourced from PubChem (CID 177168298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).