ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate

C13H20O3 — CID 25105602

IUPACethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C=O
InChIInChI=1S/C13H20O3/c1-4-16-12(15)8-11-7-5-6-10(2)13(11,3)9-14/h5,7,9-11H,4,6,8H2,1-3H3/t10-,11+,13+/m1/s1
InChIKeyPTSXJOZNPUSOCI-MDZLAQPJSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate (PubChem CID 25105602) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
PubChem CID25105602
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C=O
InChIInChI=1S/C13H20O3/c1-4-16-12(15)8-11-7-5-6-10(2)13(11,3)9-14/h5,7,9-11H,4,6,8H2,1-3H3/t10-,11+,13+/m1/s1
InChIKeyPTSXJOZNPUSOCI-MDZLAQPJSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
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 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate (CID 25105602) is ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C=CC[C@@H](C)[C@]1(C)C=O.
What is the InChIKey of ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate?
The InChIKey is PTSXJOZNPUSOCI-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-16-12(15)8-11-7-5-6-10(2)13(11,3)9-14/h5,7,9-11H,4,6,8H2,1-3H3/t10-,11+,13+/m1/s1.
What are the key properties of ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 25105602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).