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

C12H18O4 — CID 13005777

IUPACprop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(COC)CCCCC1=O
InChIInChI=1S/C12H18O4/c1-3-8-16-11(14)12(9-15-2)7-5-4-6-10(12)13/h3H,1,4-9H2,2H3
InChIKeyPAODYHNMWLFWKX-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.49
Rot. Bonds5

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

prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 13005777) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID13005777
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameprop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(COC)CCCCC1=O
InChIInChI=1S/C12H18O4/c1-3-8-16-11(14)12(9-15-2)7-5-4-6-10(12)13/h3H,1,4-9H2,2H3
InChIKeyPAODYHNMWLFWKX-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Cyclohexanecarboxylic acid, 1-fluoro-2-oxo-, 2-propenyl ester
CID 11542956
Allyl 2-oxocyclohexanecarboxylate
CID 227356
Prop-2-en-1-yl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 348461
[(E)-but-2-enyl] 2-oxocyclohexane-1-carboxylate
CID 12619387
Prop-2-en-1-yl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 13005779
2-(2-Acetoxyethyl)-2-(2-propenyloxycarbonyl)cyclopentanone
CID 23074582
Bis(prop-2-enyl) 1,4-dimethyl-2,5-dioxocyclohexane-1,4-dicarboxylate
CID 24894479
Allyl 1-ethyl-2-oxocyclohexanecarboxylate
CID 44543550
Methyl 2-acetyl-6-(allyloxy)hexanoate
CID 373321

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate (CID 13005777) is prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate is C=CCOC(=O)C1(COC)CCCCC1=O.
What is the InChIKey of prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is PAODYHNMWLFWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-8-16-11(14)12(9-15-2)7-5-4-6-10(12)13/h3H,1,4-9H2,2H3.
What are the key properties of prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate?
prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-(methoxymethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 13005777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).