tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid

C14H24O4 — CID 174780645

IUPACtert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(C(=O)OC(C)(C)C)C(C)(C)C.C=CC(=O)O
InChIInChI=1S/C11H20O2.C3H4O2/c1-8(10(2,3)4)9(12)13-11(5,6)7;1-2-3(4)5/h1H2,2-7H3;2H,1H2,(H,4,5)
InChIKeyRQAYYWJHNBQNOK-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid

tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid (PubChem CID 174780645) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
PubChem CID174780645
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
SMILESC=C(C(=O)OC(C)(C)C)C(C)(C)C.C=CC(=O)O
InChIInChI=1S/C11H20O2.C3H4O2/c1-8(10(2,3)4)9(12)13-11(5,6)7;1-2-3(4)5/h1H2,2-7H3;2H,1H2,(H,4,5)
InChIKeyRQAYYWJHNBQNOK-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
tert-butyl 2-prop-2-enoyloxyprop-2-enoate
CID 141320515
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
tert-butyl prop-2-enoate
CID 158231977
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
tert-butyl 3-cyclohexyl-2-methylprop-2-enoate;prop-2-enoic acid
CID 174857301
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
CID 174963265
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348
methyl dihydrogen phosphate;prop-2-enoic acid
CID 159593084
tert-butyl prop-2-enoate;methanol
CID 174833528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid?
The IUPAC name of tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid (CID 174780645) is tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid.
What is the SMILES notation for tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid?
The canonical SMILES for tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid is C=C(C(=O)OC(C)(C)C)C(C)(C)C.C=CC(=O)O.
What is the InChIKey of tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid?
The InChIKey is RQAYYWJHNBQNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C3H4O2/c1-8(10(2,3)4)9(12)13-11(5,6)7;1-2-3(4)5/h1H2,2-7H3;2H,1H2,(H,4,5).
What are the key properties of tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid?
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid is sourced from PubChem (CID 174780645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).