ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

C9H12O4 — CID 102344169

IUPACethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C9H12O4/c1-2-13-8(11)9(12)6-4-3-5-7(9)10/h4,6,12H,2-3,5H2,1H3
InChIKeyKBJDPMDKGLTBBP-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.20
Rot. Bonds2

About ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 102344169) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID102344169
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CCCC1=O
InChIInChI=1S/C9H12O4/c1-2-13-8(11)9(12)6-4-3-5-7(9)10/h4,6,12H,2-3,5H2,1H3
InChIKeyKBJDPMDKGLTBBP-UHFFFAOYSA-N
XLogP0.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (CID 102344169) is ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(O)C=CCCC1=O.
What is the InChIKey of ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is KBJDPMDKGLTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-8(11)9(12)6-4-3-5-7(9)10/h4,6,12H,2-3,5H2,1H3.
What are the key properties of ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102344169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).