acetyl 4,4-dimethylpentanoate

C9H16O3 — CID 141030894

IUPACacetyl 4,4-dimethylpentanoate
SMILESCC(=O)OC(=O)CCC(C)(C)C
InChIInChI=1S/C9H16O3/c1-7(10)12-8(11)5-6-9(2,3)4/h5-6H2,1-4H3
InChIKeyRXQBLSKQDFJXSN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.90
Rot. Bonds2

About acetyl 4,4-dimethylpentanoate

acetyl 4,4-dimethylpentanoate (PubChem CID 141030894) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is acetyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Nameacetyl 4,4-dimethylpentanoate
PubChem CID141030894
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameacetyl 4,4-dimethylpentanoate
SMILESCC(=O)OC(=O)CCC(C)(C)C
InChIInChI=1S/C9H16O3/c1-7(10)12-8(11)5-6-9(2,3)4/h5-6H2,1-4H3
InChIKeyRXQBLSKQDFJXSN-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetyl 4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
sodium;diacetyl butanedioate;hydride
CID 173377512
CID 173079195
CID 173079195
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
CID 172713321
CID 172713321
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479

Frequently Asked Questions

What is the IUPAC name of acetyl 4,4-dimethylpentanoate?
The IUPAC name of acetyl 4,4-dimethylpentanoate (CID 141030894) is acetyl 4,4-dimethylpentanoate.
What is the SMILES notation for acetyl 4,4-dimethylpentanoate?
The canonical SMILES for acetyl 4,4-dimethylpentanoate is CC(=O)OC(=O)CCC(C)(C)C.
What is the InChIKey of acetyl 4,4-dimethylpentanoate?
The InChIKey is RXQBLSKQDFJXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)12-8(11)5-6-9(2,3)4/h5-6H2,1-4H3.
What are the key properties of acetyl 4,4-dimethylpentanoate?
acetyl 4,4-dimethylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4,4-dimethylpentanoate is sourced from PubChem (CID 141030894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).