(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C12H18O4 — CID 36691021

IUPAC(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-4-16-12(15)10-6-8(3)7(2)5-9(10)11(13)14/h9-10H,4-6H2,1-3H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyVLNFTGMIORIHCQ-NXEZZACHSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds3

About (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 36691021) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID36691021
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-4-16-12(15)10-6-8(3)7(2)5-9(10)11(13)14/h9-10H,4-6H2,1-3H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyVLNFTGMIORIHCQ-NXEZZACHSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
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

2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
CID 91506514
CID 91506514
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 36691021) is (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O.
What is the InChIKey of (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VLNFTGMIORIHCQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-16-12(15)10-6-8(3)7(2)5-9(10)11(13)14/h9-10H,4-6H2,1-3H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 36691021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).