CID 87073525

C5H8AlO2 — CID 87073525

IUPAC—
SMILESCC(=O)CC(C)=O.[Al]
InChIInChI=1S/C5H8O2.Al/c1-4(6)3-5(2)7;/h3H2,1-2H3;
InChIKeyJSTFEROZWGVVCY-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.17
Rot. Bonds2

About CID 87073525

CID 87073525 (PubChem CID 87073525) has the molecular formula C5H8AlO2 and a molecular weight of 127.10 g/mol.

Molecular Properties

Compound NameCID 87073525
PubChem CID87073525
Molecular FormulaC5H8AlO2
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name—
SMILESCC(=O)CC(C)=O.[Al]
InChIInChI=1S/C5H8O2.Al/c1-4(6)3-5(2)7;/h3H2,1-2H3;
InChIKeyJSTFEROZWGVVCY-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87073525?
The IUPAC name of CID 87073525 (CID 87073525) is not available.
What is the SMILES notation for CID 87073525?
The canonical SMILES for CID 87073525 is CC(=O)CC(C)=O.[Al].
What is the InChIKey of CID 87073525?
The InChIKey is JSTFEROZWGVVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.Al/c1-4(6)3-5(2)7;/h3H2,1-2H3;.
What are the key properties of CID 87073525?
CID 87073525 has a molecular weight of 127.10 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87073525 is sourced from PubChem (CID 87073525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).