but-3-enyl 2,2-dimethylpropanoate

C9H16O2 — CID 15254808

IUPACbut-3-enyl 2,2-dimethylpropanoate
SMILESC=CCCOC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-7-11-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyOJTOWQWVTBRFKR-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds3

About but-3-enyl 2,2-dimethylpropanoate

but-3-enyl 2,2-dimethylpropanoate (PubChem CID 15254808) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is but-3-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebut-3-enyl 2,2-dimethylpropanoate
PubChem CID15254808
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namebut-3-enyl 2,2-dimethylpropanoate
SMILESC=CCCOC(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-5-6-7-11-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyOJTOWQWVTBRFKR-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2,2-dimethylpropanoate?
The IUPAC name of but-3-enyl 2,2-dimethylpropanoate (CID 15254808) is but-3-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for but-3-enyl 2,2-dimethylpropanoate?
The canonical SMILES for but-3-enyl 2,2-dimethylpropanoate is C=CCCOC(=O)C(C)(C)C.
What is the InChIKey of but-3-enyl 2,2-dimethylpropanoate?
The InChIKey is OJTOWQWVTBRFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-7-11-8(10)9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of but-3-enyl 2,2-dimethylpropanoate?
but-3-enyl 2,2-dimethylpropanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).