prop-2-enyl 2,2,3-trimethylhexanoate

C12H22O2 — CID 23622589

IUPACprop-2-enyl 2,2,3-trimethylhexanoate
SMILESC=CCOC(=O)C(C)(C)C(C)CCC
InChIInChI=1S/C12H22O2/c1-6-8-10(3)12(4,5)11(13)14-9-7-2/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyJDQOLRKPXNKZKK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About prop-2-enyl 2,2,3-trimethylhexanoate

prop-2-enyl 2,2,3-trimethylhexanoate (PubChem CID 23622589) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is prop-2-enyl 2,2,3-trimethylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2,3-trimethylhexanoate
PubChem CID23622589
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameprop-2-enyl 2,2,3-trimethylhexanoate
SMILESC=CCOC(=O)C(C)(C)C(C)CCC
InChIInChI=1S/C12H22O2/c1-6-8-10(3)12(4,5)11(13)14-9-7-2/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyJDQOLRKPXNKZKK-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
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 2,2,3-trimethylhexanoate?
The IUPAC name of prop-2-enyl 2,2,3-trimethylhexanoate (CID 23622589) is prop-2-enyl 2,2,3-trimethylhexanoate.
What is the SMILES notation for prop-2-enyl 2,2,3-trimethylhexanoate?
The canonical SMILES for prop-2-enyl 2,2,3-trimethylhexanoate is C=CCOC(=O)C(C)(C)C(C)CCC.
What is the InChIKey of prop-2-enyl 2,2,3-trimethylhexanoate?
The InChIKey is JDQOLRKPXNKZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-10(3)12(4,5)11(13)14-9-7-2/h7,10H,2,6,8-9H2,1,3-5H3.
What are the key properties of prop-2-enyl 2,2,3-trimethylhexanoate?
prop-2-enyl 2,2,3-trimethylhexanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2,3-trimethylhexanoate is sourced from PubChem (CID 23622589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).