ethyl 2-formyl-3,3-dimethylbutanoate

C9H16O3 — CID 90419513

IUPACethyl 2-formyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-12-8(11)7(6-10)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyHGGFOZRVRSJJBA-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.41
Rot. Bonds3

About ethyl 2-formyl-3,3-dimethylbutanoate

ethyl 2-formyl-3,3-dimethylbutanoate (PubChem CID 90419513) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-formyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-formyl-3,3-dimethylbutanoate
PubChem CID90419513
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-formyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C=O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-12-8(11)7(6-10)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyHGGFOZRVRSJJBA-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
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CID 91015345
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
ethyl 4,4,4-trifluoro-2-formyl-3-oxobutanoate
CID 90691327
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
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CID 175762228
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 2-hydroxybutanoate
CID 521365
diethyl 2-formyl-3-oxobutanedioate
CID 54233172
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CID 169135125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-formyl-3,3-dimethylbutanoate (CID 90419513) is ethyl 2-formyl-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-formyl-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-formyl-3,3-dimethylbutanoate is CCOC(=O)C(C=O)C(C)(C)C.
What is the InChIKey of ethyl 2-formyl-3,3-dimethylbutanoate?
The InChIKey is HGGFOZRVRSJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-12-8(11)7(6-10)9(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-formyl-3,3-dimethylbutanoate?
ethyl 2-formyl-3,3-dimethylbutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3,3-dimethylbutanoate is sourced from PubChem (CID 90419513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).