tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid

C15H26O4 — CID 18462802

IUPACtert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid
SMILESC=C(CC(C)(C)C)C(=O)O.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O2.C7H12O2/c1-6(7(9)10)5-8(2,3)4;1-5-6(8)9-7(2,3)4/h1,5H2,2-4H3,(H,9,10);5H,1H2,2-4H3
InChIKeyCITRJBQBPOWLDB-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid

tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid (PubChem CID 18462802) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid
PubChem CID18462802
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid
SMILESC=C(CC(C)(C)C)C(=O)O.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O2.C7H12O2/c1-6(7(9)10)5-8(2,3)4;1-5-6(8)9-7(2,3)4/h1,5H2,2-4H3,(H,9,10);5H,1H2,2-4H3
InChIKeyCITRJBQBPOWLDB-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid?
The IUPAC name of tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid (CID 18462802) is tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid?
The canonical SMILES for tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid is C=C(CC(C)(C)C)C(=O)O.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid?
The InChIKey is CITRJBQBPOWLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C7H12O2/c1-6(7(9)10)5-8(2,3)4;1-5-6(8)9-7(2,3)4/h1,5H2,2-4H3,(H,9,10);5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid?
tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;4,4-dimethyl-2-methylidenepentanoic acid is sourced from PubChem (CID 18462802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).