tert-butyl 2-methylidene-5-oxopentanoate

C10H16O3 — CID 177437390

IUPACtert-butyl 2-methylidene-5-oxopentanoate
SMILESC=C(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(6-5-7-11)9(12)13-10(2,3)4/h7H,1,5-6H2,2-4H3
InChIKeyCEFGOOXQMKOHRS-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl 2-methylidene-5-oxopentanoate

tert-butyl 2-methylidene-5-oxopentanoate (PubChem CID 177437390) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is tert-butyl 2-methylidene-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-5-oxopentanoate
PubChem CID177437390
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nametert-butyl 2-methylidene-5-oxopentanoate
SMILESC=C(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16O3/c1-8(6-5-7-11)9(12)13-10(2,3)4/h7H,1,5-6H2,2-4H3
InChIKeyCEFGOOXQMKOHRS-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 6-ethyl-2-methylideneoctanoate
CID 139878486
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl 2,4-dimethylideneoctanoate
CID 13171544
tert-butyl 2,2-dideuterio-4-oxobutanoate
CID 118260318
tert-butyl 2-[[tert-butyl(prop-2-enoyl)amino]methyl]prop-2-enoate
CID 102018945
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
CID 161226856
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
CID 91065350
tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
CID 160901574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-5-oxopentanoate?
The IUPAC name of tert-butyl 2-methylidene-5-oxopentanoate (CID 177437390) is tert-butyl 2-methylidene-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-methylidene-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-methylidene-5-oxopentanoate is C=C(CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylidene-5-oxopentanoate?
The InChIKey is CEFGOOXQMKOHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(6-5-7-11)9(12)13-10(2,3)4/h7H,1,5-6H2,2-4H3.
What are the key properties of tert-butyl 2-methylidene-5-oxopentanoate?
tert-butyl 2-methylidene-5-oxopentanoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-5-oxopentanoate is sourced from PubChem (CID 177437390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).