2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate

C13H18O5 — CID 135019253

IUPAC2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCCOC1=C(C)C(=O)CCC1
InChIInChI=1S/C13H18O5/c1-3-7-17-13(15)18-9-8-16-12-6-4-5-11(14)10(12)2/h3H,1,4-9H2,2H3
InChIKeyTZFOYUBKTQHIIE-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.37
Rot. Bonds6

About 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate

2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate (PubChem CID 135019253) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate.

Molecular Properties

Compound Name2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate
PubChem CID135019253
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OCCOC1=C(C)C(=O)CCC1
InChIInChI=1S/C13H18O5/c1-3-7-17-13(15)18-9-8-16-12-6-4-5-11(14)10(12)2/h3H,1,4-9H2,2H3
InChIKeyTZFOYUBKTQHIIE-UHFFFAOYSA-N
XLogP2.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 139585552
[(Z)-[4-(2-methylpropoxy)-2-oxocyclohex-3-en-1-ylidene]methyl] prop-2-enyl carbonate
CID 44127225
Ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
CID 135040257
(5E)-5-(methoxymethylidene)-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
CID 121000834
(5E)-5-(methoxymethylidene)-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
CID 121000834
2-Methyl-3-prop-2-enoxycyclohex-2-en-1-one
CID 130026821

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate?
The IUPAC name of 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate (CID 135019253) is 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate.
What is the SMILES notation for 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate?
The canonical SMILES for 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate is C=CCOC(=O)OCCOC1=C(C)C(=O)CCC1.
What is the InChIKey of 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate?
The InChIKey is TZFOYUBKTQHIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-7-17-13(15)18-9-8-16-12-6-4-5-11(14)10(12)2/h3H,1,4-9H2,2H3.
What are the key properties of 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate?
2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate has a molecular weight of 254.28 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxocyclohexen-1-yl)oxyethyl prop-2-enyl carbonate is sourced from PubChem (CID 135019253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).