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

C9H12O3 — CID 57119350

IUPACmethyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C=O
InChIInChI=1S/C9H12O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1
InChIKeyUVOUQDFBZQZUQN-YUMQZZPRSA-N
MW168.19 g/mol
LogP0.94
Rot. Bonds2

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

methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate (PubChem CID 57119350) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
PubChem CID57119350
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1C=O
InChIInChI=1S/C9H12O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1
InChIKeyUVOUQDFBZQZUQN-YUMQZZPRSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate (CID 57119350) is methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1C=O.
What is the InChIKey of methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate?
The InChIKey is UVOUQDFBZQZUQN-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,6-8H,4-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.94, 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-formylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57119350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).