acetyl acetate;2,2,4-trimethylpentane-1,3-diol

C12H24O5 — CID 146303073

IUPACacetyl acetate;2,2,4-trimethylpentane-1,3-diol
SMILESCC(=O)OC(C)=O.CC(C)C(O)C(C)(C)CO
InChIInChI=1S/C8H18O2.C4H6O3/c1-6(2)7(10)8(3,4)5-9;1-3(5)7-4(2)6/h6-7,9-10H,5H2,1-4H3;1-2H3
InChIKeyNQAVXVICDMOPTM-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.12
Rot. Bonds3

About acetyl acetate;2,2,4-trimethylpentane-1,3-diol

acetyl acetate;2,2,4-trimethylpentane-1,3-diol (PubChem CID 146303073) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is acetyl acetate;2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Nameacetyl acetate;2,2,4-trimethylpentane-1,3-diol
PubChem CID146303073
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Nameacetyl acetate;2,2,4-trimethylpentane-1,3-diol
SMILESCC(=O)OC(C)=O.CC(C)C(O)C(C)(C)CO
InChIInChI=1S/C8H18O2.C4H6O3/c1-6(2)7(10)8(3,4)5-9;1-3(5)7-4(2)6/h6-7,9-10H,5H2,1-4H3;1-2H3
InChIKeyNQAVXVICDMOPTM-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol
CID 53400269
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2,2,4-trimethylpentane-1,3-diol
CID 158532131
1-methoxy-2,2,4-trimethylpentan-3-ol
CID 23199457
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878
acetyl acetate;1,2-dichloroethane
CID 161071038
(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
CID 162366681
dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
CID 67537114
acetyl acetate;chromium(2+)
CID 19978523

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2,2,4-trimethylpentane-1,3-diol?
The IUPAC name of acetyl acetate;2,2,4-trimethylpentane-1,3-diol (CID 146303073) is acetyl acetate;2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for acetyl acetate;2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for acetyl acetate;2,2,4-trimethylpentane-1,3-diol is CC(=O)OC(C)=O.CC(C)C(O)C(C)(C)CO.
What is the InChIKey of acetyl acetate;2,2,4-trimethylpentane-1,3-diol?
The InChIKey is NQAVXVICDMOPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O3/c1-6(2)7(10)8(3,4)5-9;1-3(5)7-4(2)6/h6-7,9-10H,5H2,1-4H3;1-2H3.
What are the key properties of acetyl acetate;2,2,4-trimethylpentane-1,3-diol?
acetyl acetate;2,2,4-trimethylpentane-1,3-diol has a molecular weight of 248.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 146303073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).