ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate

C12H18O3 — CID 10081849

IUPACethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-15-12(14)9(2)7-10-5-4-6-11(13)8-10/h10H,2-8H2,1H3
InChIKeyPGMNTTLOTCMUBX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate

ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate (PubChem CID 10081849) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
PubChem CID10081849
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-15-12(14)9(2)7-10-5-4-6-11(13)8-10/h10H,2-8H2,1H3
InChIKeyPGMNTTLOTCMUBX-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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-[(3-oxocyclohexyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate (CID 10081849) is ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate is C=C(CC1CCCC(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate?
The InChIKey is PGMNTTLOTCMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-12(14)9(2)7-10-5-4-6-11(13)8-10/h10H,2-8H2,1H3.
What are the key properties of ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate?
ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate is sourced from PubChem (CID 10081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).