prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate

C13H18O5 — CID 101413005

IUPACprop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(COC(C)=O)CCCCC1=O
InChIInChI=1S/C13H18O5/c1-3-8-17-12(16)13(9-18-10(2)14)7-5-4-6-11(13)15/h3H,1,4-9H2,2H3
InChIKeyMTVLPBCGBOOSEF-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds5

About prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate

prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 101413005) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID101413005
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameprop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(COC(C)=O)CCCCC1=O
InChIInChI=1S/C13H18O5/c1-3-8-17-12(16)13(9-18-10(2)14)7-5-4-6-11(13)15/h3H,1,4-9H2,2H3
InChIKeyMTVLPBCGBOOSEF-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate (CID 101413005) is prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate is C=CCOC(=O)C1(COC(C)=O)CCCCC1=O.
What is the InChIKey of prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is MTVLPBCGBOOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-8-17-12(16)13(9-18-10(2)14)7-5-4-6-11(13)15/h3H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate?
prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(acetyloxymethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101413005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).