ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate

C11H16O3 — CID 16747916

IUPACethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1C=O
InChIInChI=1S/C11H16O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,7,9-10H,3,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyOXGJGUBSNXDUQZ-ZJUUUORDSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate (PubChem CID 16747916) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate
PubChem CID16747916
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(C)=CC[C@@H]1C=O
InChIInChI=1S/C11H16O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,7,9-10H,3,5-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyOXGJGUBSNXDUQZ-ZJUUUORDSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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 ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate (CID 16747916) is ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1CC(C)=CC[C@@H]1C=O.
What is the InChIKey of ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is OXGJGUBSNXDUQZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11(13)10-6-8(2)4-5-9(10)7-12/h4,7,9-10H,3,5-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-6-formyl-3-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 16747916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).