(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid

C11H16O4 — CID 144904032

IUPAC(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](C)[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-15-11(14)8-6-4-5-7(2)9(8)10(12)13/h4-5,7-9H,3,6H2,1-2H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyBKYZAAPWNXVMLT-IWSPIJDZSA-N
MW212.24 g/mol
LogP1.46
Rot. Bonds3

About (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid

(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 144904032) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID144904032
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC=C[C@@H](C)[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-15-11(14)8-6-4-5-7(2)9(8)10(12)13/h4-5,7-9H,3,6H2,1-2H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyBKYZAAPWNXVMLT-IWSPIJDZSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R)-3-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 98091255
diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 158393327
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
2-methyl-6-pentan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 175835677
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
(1S,2R,6R)-6-(carboxyamino)-2-methylcyclohex-3-ene-1-carboxylic acid
CID 130252868
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938526

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid (CID 144904032) is (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)[C@@H]1CC=C[C@@H](C)[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKYZAAPWNXVMLT-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-15-11(14)8-6-4-5-7(2)9(8)10(12)13/h4-5,7-9H,3,6H2,1-2H3,(H,12,13)/t7-,8-,9-/m1/s1.
What are the key properties of (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid?
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 144904032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).