ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate

C13H22O4 — CID 114470322

IUPACethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
SMILESC=C(C)CCOCC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-17-12(15)13(4,5)11(14)9-16-8-7-10(2)3/h2,6-9H2,1,3-5H3
InChIKeyCMACZDNPPIPDNQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.13
Rot. Bonds8

About ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate

ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate (PubChem CID 114470322) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
PubChem CID114470322
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
SMILESC=C(C)CCOCC(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-17-12(15)13(4,5)11(14)9-16-8-7-10(2)3/h2,6-9H2,1,3-5H3
InChIKeyCMACZDNPPIPDNQ-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one
CID 107508235
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
2-(3-methylbut-3-enoxymethyl)prop-2-en-1-amine
CID 103075155
1-amino-2,2,6-trimethylhept-6-en-3-one
CID 114478039
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate (CID 114470322) is ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate is C=C(C)CCOCC(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate?
The InChIKey is CMACZDNPPIPDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-17-12(15)13(4,5)11(14)9-16-8-7-10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate?
ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate is sourced from PubChem (CID 114470322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).