methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate

C11H18O3 — CID 159107949

IUPACmethyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC/C=C\[C@@H](O)CC1
InChIInChI=1S/C11H18O3/c1-11(10(13)14-2)7-4-3-5-9(12)6-8-11/h3,5,9,12H,4,6-8H2,1-2H3/b5-3-/t9-,11+/m1/s1
InChIKeyIWSJMRVELULDMG-PMEPJVLUSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds1

About methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate

methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate (PubChem CID 159107949) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
PubChem CID159107949
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC/C=C\[C@@H](O)CC1
InChIInChI=1S/C11H18O3/c1-11(10(13)14-2)7-4-3-5-9(12)6-8-11/h3,5,9,12H,4,6-8H2,1-2H3/b5-3-/t9-,11+/m1/s1
InChIKeyIWSJMRVELULDMG-PMEPJVLUSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
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

(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 (4E,6S)-1-ethyl-6-hydroxycyclooct-4-ene-1-carboxylate
CID 159364636
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
[(4Z)-6-hydroxy-1-methylcyclooct-4-en-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 142450638
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
CID 573215
(1S,2Z,6S)-6-ethyl-6-methylcyclooct-2-en-1-ol
CID 160751719
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate?
The IUPAC name of methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate (CID 159107949) is methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate is COC(=O)[C@@]1(C)CC/C=C\[C@@H](O)CC1.
What is the InChIKey of methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate?
The InChIKey is IWSJMRVELULDMG-PMEPJVLUSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(10(13)14-2)7-4-3-5-9(12)6-8-11/h3,5,9,12H,4,6-8H2,1-2H3/b5-3-/t9-,11+/m1/s1.
What are the key properties of methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate?
methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 159107949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).