ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate

C14H22O3 — CID 11085835

IUPACethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H]1CCCC[C@@H]1CC(C)=O
InChIInChI=1S/C14H22O3/c1-4-17-14(16)11(3)13-8-6-5-7-12(13)9-10(2)15/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyPPQYOVOXFNSBJJ-CHWSQXEVSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate

ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate (PubChem CID 11085835) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate
PubChem CID11085835
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H]1CCCC[C@@H]1CC(C)=O
InChIInChI=1S/C14H22O3/c1-4-17-14(16)11(3)13-8-6-5-7-12(13)9-10(2)15/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1
InChIKeyPPQYOVOXFNSBJJ-CHWSQXEVSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate (CID 11085835) is ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate is C=C(C(=O)OCC)[C@H]1CCCC[C@@H]1CC(C)=O.
What is the InChIKey of ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate?
The InChIKey is PPQYOVOXFNSBJJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-17-14(16)11(3)13-8-6-5-7-12(13)9-10(2)15/h12-13H,3-9H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate?
ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R)-2-(2-oxopropyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 11085835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).