ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate

C13H20O3 — CID 134969560

IUPACethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCCCCC1=O
InChIInChI=1S/C13H20O3/c1-3-9-13(12(15)16-4-2)10-7-5-6-8-11(13)14/h3H,1,4-10H2,2H3/t13-/m0/s1
InChIKeyKOQCSYJWCJDOEL-ZDUSSCGKSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds4

About ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate

ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate (PubChem CID 134969560) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
PubChem CID134969560
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCCCCC1=O
InChIInChI=1S/C13H20O3/c1-3-9-13(12(15)16-4-2)10-7-5-6-8-11(13)14/h3H,1,4-10H2,2H3/t13-/m0/s1
InChIKeyKOQCSYJWCJDOEL-ZDUSSCGKSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
Ethylhexyl linoleoyl stearate
CID 129628078
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
CID 5470124
2-Allyl-2-carboethoxycycloheptanone
CID 10933106
ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
CID 10036494
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate (CID 134969560) is ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate is C=CC[C@]1(C(=O)OCC)CCCCCC1=O.
What is the InChIKey of ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate?
The InChIKey is KOQCSYJWCJDOEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-9-13(12(15)16-4-2)10-7-5-6-8-11(13)14/h3H,1,4-10H2,2H3/t13-/m0/s1.
What are the key properties of ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate?
ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-oxo-1-prop-2-enylcycloheptane-1-carboxylate is sourced from PubChem (CID 134969560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).