acetyl 2,2,3-trimethylpentanoate

C10H18O3 — CID 138692448

IUPACacetyl 2,2,3-trimethylpentanoate
SMILESCCC(C)C(C)(C)C(=O)OC(C)=O
InChIInChI=1S/C10H18O3/c1-6-7(2)10(4,5)9(12)13-8(3)11/h7H,6H2,1-5H3
InChIKeyUNYMCBRENFVNOV-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.15
Rot. Bonds3

About acetyl 2,2,3-trimethylpentanoate

acetyl 2,2,3-trimethylpentanoate (PubChem CID 138692448) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is acetyl 2,2,3-trimethylpentanoate.

Molecular Properties

Compound Nameacetyl 2,2,3-trimethylpentanoate
PubChem CID138692448
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameacetyl 2,2,3-trimethylpentanoate
SMILESCCC(C)C(C)(C)C(=O)OC(C)=O
InChIInChI=1S/C10H18O3/c1-6-7(2)10(4,5)9(12)13-8(3)11/h7H,6H2,1-5H3
InChIKeyUNYMCBRENFVNOV-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.15
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

acetyl 2-hydroxy-2,3-dimethylpentanoate
CID 174617491
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
acetyl 2,2-di(propan-2-yloxy)propanoate;alumane
CID 174256381
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
silyl 2,2,3-trimethylhexanoate
CID 123494675
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
3,3-dimethylpentan-2-yl acetate
CID 55253134

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,3-trimethylpentanoate?
The IUPAC name of acetyl 2,2,3-trimethylpentanoate (CID 138692448) is acetyl 2,2,3-trimethylpentanoate.
What is the SMILES notation for acetyl 2,2,3-trimethylpentanoate?
The canonical SMILES for acetyl 2,2,3-trimethylpentanoate is CCC(C)C(C)(C)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2,2,3-trimethylpentanoate?
The InChIKey is UNYMCBRENFVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-7(2)10(4,5)9(12)13-8(3)11/h7H,6H2,1-5H3.
What are the key properties of acetyl 2,2,3-trimethylpentanoate?
acetyl 2,2,3-trimethylpentanoate has a molecular weight of 186.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,3-trimethylpentanoate is sourced from PubChem (CID 138692448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).