3-methylbut-3-enyl 2,2-dimethylpropanoate

C10H18O2 — CID 53428828

IUPAC3-methylbut-3-enyl 2,2-dimethylpropanoate
SMILESC=C(C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3
InChIKeyFJEBKWNPJIZWKJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About 3-methylbut-3-enyl 2,2-dimethylpropanoate

3-methylbut-3-enyl 2,2-dimethylpropanoate (PubChem CID 53428828) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylbut-3-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 2,2-dimethylpropanoate
PubChem CID53428828
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylbut-3-enyl 2,2-dimethylpropanoate
SMILESC=C(C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3
InChIKeyFJEBKWNPJIZWKJ-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 2,2-dimethylpropanoate?
The IUPAC name of 3-methylbut-3-enyl 2,2-dimethylpropanoate (CID 53428828) is 3-methylbut-3-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-methylbut-3-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-methylbut-3-enyl 2,2-dimethylpropanoate is C=C(C)CCOC(=O)C(C)(C)C.
What is the InChIKey of 3-methylbut-3-enyl 2,2-dimethylpropanoate?
The InChIKey is FJEBKWNPJIZWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-7-12-9(11)10(3,4)5/h1,6-7H2,2-5H3.
What are the key properties of 3-methylbut-3-enyl 2,2-dimethylpropanoate?
3-methylbut-3-enyl 2,2-dimethylpropanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 53428828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).