prop-2-enyl 2,2-dimethylbutanoate

C9H16O2 — CID 18714422

IUPACprop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O2/c1-5-7-11-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyQMGKDOVGPDWBEC-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About prop-2-enyl 2,2-dimethylbutanoate

prop-2-enyl 2,2-dimethylbutanoate (PubChem CID 18714422) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethylbutanoate
PubChem CID18714422
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameprop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC
InChIInChI=1S/C9H16O2/c1-5-7-11-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyQMGKDOVGPDWBEC-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2-dimethylbutanoate?
The IUPAC name of prop-2-enyl 2,2-dimethylbutanoate (CID 18714422) is prop-2-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for prop-2-enyl 2,2-dimethylbutanoate?
The canonical SMILES for prop-2-enyl 2,2-dimethylbutanoate is C=CCOC(=O)C(C)(C)CC.
What is the InChIKey of prop-2-enyl 2,2-dimethylbutanoate?
The InChIKey is QMGKDOVGPDWBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-11-8(10)9(3,4)6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of prop-2-enyl 2,2-dimethylbutanoate?
prop-2-enyl 2,2-dimethylbutanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 18714422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).