ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate

C19H24O4 — CID 70873191

IUPACethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C#CC2(O)C(C)=CC(=O)CC2(C)C)CCC1
InChIInChI=1S/C19H24O4/c1-5-23-17(21)16-8-6-7-14(16)9-10-19(22)13(2)11-15(20)12-18(19,3)4/h11,22H,5-8,12H2,1-4H3
InChIKeyPJJQCJGAEMXBCT-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.71
Rot. Bonds2

About ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate

ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate (PubChem CID 70873191) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate
PubChem CID70873191
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C#CC2(O)C(C)=CC(=O)CC2(C)C)CCC1
InChIInChI=1S/C19H24O4/c1-5-23-17(21)16-8-6-7-14(16)9-10-19(22)13(2)11-15(20)12-18(19,3)4/h11,22H,5-8,12H2,1-4H3
InChIKeyPJJQCJGAEMXBCT-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate (CID 70873191) is ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate is CCOC(=O)C1=C(C#CC2(O)C(C)=CC(=O)CC2(C)C)CCC1.
What is the InChIKey of ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate?
The InChIKey is PJJQCJGAEMXBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-23-17(21)16-8-6-7-14(16)9-10-19(22)13(2)11-15(20)12-18(19,3)4/h11,22H,5-8,12H2,1-4H3.
What are the key properties of ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate?
ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 70873191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).