ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

C13H20O3 — CID 51031582

IUPACethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C13H20O3/c1-5-16-13(15)12-7-9(3)8(2)6-11(12)10(4)14/h11-12H,5-7H2,1-4H3/t11-,12+/m0/s1
InChIKeyPAHFSQQVZIXKTN-NWDGAFQWSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate

ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 51031582) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID51031582
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O
InChIInChI=1S/C13H20O3/c1-5-16-13(15)12-7-9(3)8(2)6-11(12)10(4)14/h11-12H,5-7H2,1-4H3/t11-,12+/m0/s1
InChIKeyPAHFSQQVZIXKTN-NWDGAFQWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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

4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
CID 572667
6-Ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 286526
Cis-1,2-dimethylcyclohexene-4,5-dicarboxylic anhydride
CID 12239094
diethyl (1S,2S)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 12061109
Ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 14066616
dimethyl (1R,2R)-4,5-dimethyl-4-cyclohexene-1,2-dicarboxylate
CID 2767837
4-Cyclohexene-1,2-dicarboxylic acid, 4-methyl-, diethyl ester, trans-
CID 564350
4-Cyclohexene-1,2-dicarboxylic acid, 4,5-dimethyl-, diethyl ester, trans--
CID 571923
Ethyl 4,6-dimethylcyclohex-3-ene-1-carboxylate
CID 129088611
(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 899852
methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 10750942

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 51031582) is ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(C)=O.
What is the InChIKey of ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is PAHFSQQVZIXKTN-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-16-13(15)12-7-9(3)8(2)6-11(12)10(4)14/h11-12H,5-7H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate?
ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 51031582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).