methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate

C12H20O3 — CID 159364636

IUPACmethyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
SMILESCCC1(C(=O)OC)CC/C=C\[C@@H](O)CC1
InChIInChI=1S/C12H20O3/c1-3-12(11(14)15-2)8-5-4-6-10(13)7-9-12/h4,6,10,13H,3,5,7-9H2,1-2H3/b6-4-/t10-,12?/m1/s1
InChIKeyPSCBMCWLWJDDIM-UFTGMZAQSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate

methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate (PubChem CID 159364636) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
PubChem CID159364636
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
SMILESCCC1(C(=O)OC)CC/C=C\[C@@H](O)CC1
InChIInChI=1S/C12H20O3/c1-3-12(11(14)15-2)8-5-4-6-10(13)7-9-12/h4,6,10,13H,3,5,7-9H2,1-2H3/b6-4-/t10-,12?/m1/s1
InChIKeyPSCBMCWLWJDDIM-UFTGMZAQSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
CID 159107949
trans-methyl (1S,3R)-1-ethyl-3-hydroxycyclopentane-1-carboxylate
CID 99996868
(1S,2Z,6S)-6-ethyl-6-methylcyclooct-2-en-1-ol
CID 160751719
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127
methyl 3-hydroxy-1-propylcyclopentane-1-carboxylate
CID 67858041
[(4Z)-6-hydroxy-1-methylcyclooct-4-en-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 142450638
[(1S,2S)-2-amino-1-methoxycarbonylcyclohex-3-en-1-yl]phosphonic acid
CID 102594160
methyl (1R,4E,6S)-6-acetyloxy-1-hydroxycyclooct-4-ene-1-carboxylate
CID 174263280
(2Z)-6-methyl-6-[[2-(methylamino)ethylamino]methyl]cyclooct-2-en-1-ol
CID 135353498
[(4-ethoxycarbonyl-4-ethylcyclohexyl)amino]carbamic acid
CID 118383258

Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate?
The IUPAC name of methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate (CID 159364636) is methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate.
What is the SMILES notation for methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate?
The canonical SMILES for methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate is CCC1(C(=O)OC)CC/C=C\[C@@H](O)CC1.
What is the InChIKey of methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate?
The InChIKey is PSCBMCWLWJDDIM-UFTGMZAQSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-12(11(14)15-2)8-5-4-6-10(13)7-9-12/h4,6,10,13H,3,5,7-9H2,1-2H3/b6-4-/t10-,12?/m1/s1.
What are the key properties of methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate?
methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 159364636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).