prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate

C13H20O3 — CID 11345116

IUPACprop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate
SMILESC=CCOC(=O)OC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O3/c1-5-9-15-12(14)16-11-10(2)7-6-8-13(11,3)4/h5H,1,6-9H2,2-4H3
InChIKeyWBHSTGXKIFWGIV-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.81
Rot. Bonds3

About prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate

prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate (PubChem CID 11345116) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate.

Molecular Properties

Compound Nameprop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate
PubChem CID11345116
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameprop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate
SMILESC=CCOC(=O)OC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O3/c1-5-9-15-12(14)16-11-10(2)7-6-8-13(11,3)4/h5H,1,6-9H2,2-4H3
InChIKeyWBHSTGXKIFWGIV-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,6,6-trimethylcyclohexen-1-yl) carbonate?
The IUPAC name of prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate (CID 11345116) is prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate.
What is the SMILES notation for prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate?
The canonical SMILES for prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate is C=CCOC(=O)OC1=C(C)CCCC1(C)C.
What is the InChIKey of prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate?
The InChIKey is WBHSTGXKIFWGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-9-15-12(14)16-11-10(2)7-6-8-13(11,3)4/h5H,1,6-9H2,2-4H3.
What are the key properties of prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate?
prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate has a molecular weight of 224.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2,6,6-trimethylcyclohexen-1-yl) carbonate is sourced from PubChem (CID 11345116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).