CID 170842767

C12H24AlO3 — CID 170842767

IUPAC—
SMILESCCOC(=O)CC(C)=O.C[CH]C.C[CH]C.[Al]
InChIInChI=1S/C6H10O3.2C3H7.Al/c1-3-9-6(8)4-5(2)7;2*1-3-2;/h3-4H2,1-2H3;2*3H,1-2H3;
InChIKeyPNGUVVGBEYCPJE-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.61
Rot. Bonds3

About CID 170842767

CID 170842767 (PubChem CID 170842767) has the molecular formula C12H24AlO3 and a molecular weight of 243.30 g/mol.

Molecular Properties

Compound NameCID 170842767
PubChem CID170842767
Molecular FormulaC12H24AlO3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name—
SMILESCCOC(=O)CC(C)=O.C[CH]C.C[CH]C.[Al]
InChIInChI=1S/C6H10O3.2C3H7.Al/c1-3-9-6(8)4-5(2)7;2*1-3-2;/h3-4H2,1-2H3;2*3H,1-2H3;
InChIKeyPNGUVVGBEYCPJE-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Acetoacetate
CID 8868
Butyl acetoacetate
CID 11576
Isopropyl acetoacetate
CID 68329
Isoamyl acetoacetate
CID 61296
Isobutyl acetoacetate
CID 522677
Amyl Acetoacetate
CID 138786
Propyl acetoacetate
CID 74507
Butane-1,4-diyl diacetoacetate
CID 83049
sec-Butyl acetoacetate
CID 139498
Butanoic acid, 3-oxo-, ethyl ester, ion(1-), sodium (1:1)
CID 11019050
Ethyl acetoacetate-1,3-13C2
CID 12196726
Ethyl acetoacetate-1,2,3,4-13C4
CID 11469103

Frequently Asked Questions

What is the IUPAC name of CID 170842767?
The IUPAC name of CID 170842767 (CID 170842767) is not available.
What is the SMILES notation for CID 170842767?
The canonical SMILES for CID 170842767 is CCOC(=O)CC(C)=O.C[CH]C.C[CH]C.[Al].
What is the InChIKey of CID 170842767?
The InChIKey is PNGUVVGBEYCPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.2C3H7.Al/c1-3-9-6(8)4-5(2)7;2*1-3-2;/h3-4H2,1-2H3;2*3H,1-2H3;.
What are the key properties of CID 170842767?
CID 170842767 has a molecular weight of 243.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842767 is sourced from PubChem (CID 170842767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).