methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate

C10H14O3 — CID 57166467

IUPACmethyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(C)=O
InChIInChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-4,8-9H,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyUQMBCPVEDBPWSW-IUCAKERBSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate (PubChem CID 57166467) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
PubChem CID57166467
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C(C)=O
InChIInChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-4,8-9H,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyUQMBCPVEDBPWSW-IUCAKERBSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 170788080
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate (CID 57166467) is methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1C(C)=O.
What is the InChIKey of methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate?
The InChIKey is UQMBCPVEDBPWSW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-9(8)10(12)13-2/h3-4,8-9H,5-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57166467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).