(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate

C14H23NO4 — CID 11907506

IUPAC(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C[C@@H](C)[C@@H](C(=O)OCC[NH+](C)C)[C@H](C(=O)[O-])C1
InChIInChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17)/t10-,11-,12-/m1/s1
InChIKeyUWKFNPDBBIBDBH-IJLUTSLNSA-N
MW269.34 g/mol
LogP-1.36
Rot. Bonds5

About (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate

(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 11907506) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID11907506
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C[C@@H](C)[C@@H](C(=O)OCC[NH+](C)C)[C@H](C(=O)[O-])C1
InChIInChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17)/t10-,11-,12-/m1/s1
InChIKeyUWKFNPDBBIBDBH-IJLUTSLNSA-N
XLogP-1.36
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
2-phenylethyl 2,4,6-trimethylcyclohex-3-ene-1-carboxylate
CID 175118402
(2S,3S)-3-[2-(dimethylazaniumyl)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 6954799
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
CID 163439772
2-acetyloxyethyl-di((113C)methyl)(15N)azanium
CID 59502010
(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 7058231
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethyl acetate
CID 11904575

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate (CID 11907506) is (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate is CC1=C[C@@H](C)[C@@H](C(=O)OCC[NH+](C)C)[C@H](C(=O)[O-])C1.
What is the InChIKey of (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is UWKFNPDBBIBDBH-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17)/t10-,11-,12-/m1/s1.
What are the key properties of (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of -1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11907506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).