prop-2-enyl 2,2-dimethyloctanoate

C13H24O2 — CID 3024118

IUPACprop-2-enyl 2,2-dimethyloctanoate
SMILESC=CCOC(=O)C(C)(C)CCCCCC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3
InChIKeyCOLWXZYBIQYHDB-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds8

About prop-2-enyl 2,2-dimethyloctanoate

prop-2-enyl 2,2-dimethyloctanoate (PubChem CID 3024118) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethyloctanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethyloctanoate
PubChem CID3024118
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameprop-2-enyl 2,2-dimethyloctanoate
SMILESC=CCOC(=O)C(C)(C)CCCCCC
InChIInChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3
InChIKeyCOLWXZYBIQYHDB-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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 prop-2-enyl 2,2-dimethyloctanoate?
The IUPAC name of prop-2-enyl 2,2-dimethyloctanoate (CID 3024118) is prop-2-enyl 2,2-dimethyloctanoate.
What is the SMILES notation for prop-2-enyl 2,2-dimethyloctanoate?
The canonical SMILES for prop-2-enyl 2,2-dimethyloctanoate is C=CCOC(=O)C(C)(C)CCCCCC.
What is the InChIKey of prop-2-enyl 2,2-dimethyloctanoate?
The InChIKey is COLWXZYBIQYHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3.
What are the key properties of prop-2-enyl 2,2-dimethyloctanoate?
prop-2-enyl 2,2-dimethyloctanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 8 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-dimethyloctanoate is sourced from PubChem (CID 3024118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).