ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate

C20H26O5 — CID 6999359

IUPACethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate
SMILESCCCCCOc1ccc([C@H]2CC(=O)C=C(O)[C@H]2C(=O)OCC)cc1
InChIInChI=1S/C20H26O5/c1-3-5-6-11-25-16-9-7-14(8-10-16)17-12-15(21)13-18(22)19(17)20(23)24-4-2/h7-10,13,17,19,22H,3-6,11-12H2,1-2H3/t17-,19+/m1/s1
InChIKeyGQZUFTMXSXKQGO-MJGOQNOKSA-N
MW346.42 g/mol
LogP3.93
Rot. Bonds8

About ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate

ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate (PubChem CID 6999359) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate
PubChem CID6999359
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nameethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate
SMILESCCCCCOc1ccc([C@H]2CC(=O)C=C(O)[C@H]2C(=O)OCC)cc1
InChIInChI=1S/C20H26O5/c1-3-5-6-11-25-16-9-7-14(8-10-16)17-12-15(21)13-18(22)19(17)20(23)24-4-2/h7-10,13,17,19,22H,3-6,11-12H2,1-2H3/t17-,19+/m1/s1
InChIKeyGQZUFTMXSXKQGO-MJGOQNOKSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
CID 175566850
(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
CID 28796230
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
ethyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973628
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate (CID 6999359) is ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate is CCCCCOc1ccc([C@H]2CC(=O)C=C(O)[C@H]2C(=O)OCC)cc1.
What is the InChIKey of ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is GQZUFTMXSXKQGO-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H26O5/c1-3-5-6-11-25-16-9-7-14(8-10-16)17-12-15(21)13-18(22)19(17)20(23)24-4-2/h7-10,13,17,19,22H,3-6,11-12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate?
ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 6999359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).