ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate

C17H26O4 — CID 134952756

IUPACethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1C1CCCCC1
InChIInChI=1S/C17H26O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h12-13,18H,4-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyCTUJMKAKEZKWQZ-DYVFJYSZSA-N
MW294.39 g/mol
LogP3.56
Rot. Bonds4

About ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate

ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 134952756) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID134952756
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1C1CCCCC1
InChIInChI=1S/C17H26O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h12-13,18H,4-10H2,1-3H3/t13-,17+/m1/s1
InChIKeyCTUJMKAKEZKWQZ-DYVFJYSZSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate (CID 134952756) is ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(CC)C(=O)C(O)=C(C)[C@@H]1C1CCCCC1.
What is the InChIKey of ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is CTUJMKAKEZKWQZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-17(16(20)21-5-2)13(11(3)14(18)15(17)19)12-9-7-6-8-10-12/h12-13,18H,4-10H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate?
ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 134952756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).