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

C17H24O4 — CID 70913932

IUPACethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C2(O)C(C)=CC(=O)CC2(C)C)CCC1
InChIInChI=1S/C17H24O4/c1-5-21-15(19)13-7-6-8-14(13)17(20)11(2)9-12(18)10-16(17,3)4/h9,20H,5-8,10H2,1-4H3
InChIKeyWJOIKEJHCUCDNL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.71
Rot. Bonds3

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

ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate (PubChem CID 70913932) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate
PubChem CID70913932
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nameethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C2(O)C(C)=CC(=O)CC2(C)C)CCC1
InChIInChI=1S/C17H24O4/c1-5-21-15(19)13-7-6-8-14(13)17(20)11(2)9-12(18)10-16(17,3)4/h9,20H,5-8,10H2,1-4H3
InChIKeyWJOIKEJHCUCDNL-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate (CID 70913932) is ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate is CCOC(=O)C1=C(C2(O)C(C)=CC(=O)CC2(C)C)CCC1.
What is the InChIKey of ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate?
The InChIKey is WJOIKEJHCUCDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-21-15(19)13-7-6-8-14(13)17(20)11(2)9-12(18)10-16(17,3)4/h9,20H,5-8,10H2,1-4H3.
What are the key properties of ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate?
ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate is sourced from PubChem (CID 70913932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).