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

C11H16O4 — CID 899852

IUPAC(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-6-4-8(10(12)13)9(5-7(6)2)11(14)15-3/h8-9H,4-5H2,1-3H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyVWOSZDXAKCVIJH-BDAKNGLRSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds2

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

(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 899852) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID899852
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C11H16O4/c1-6-4-8(10(12)13)9(5-7(6)2)11(14)15-3/h8-9H,4-5H2,1-3H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyVWOSZDXAKCVIJH-BDAKNGLRSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
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

4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
(4E)-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1,2-dicarboxylic acid
CID 5310782
3,3,5-Trimethyl-4-cyclohexene-1,2-dicarboxylic acid
CID 2827410
3,4-Dimethyl-cyclohex-3-enecarboxylic acid
CID 11457803
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 927461
4-(4-Methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 3768552
4-(Propan-2-yl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 597123
3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
CID 572667
4-Cyclohexene-1,2-dicarboxylic acid, 4-methyl-, dimethyl ester
CID 274379
6-(Acetoxymethyl)-3-methyl-3-cyclohexene-1-carboxylic acid
CID 4621669
6-Ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 286526

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 899852) is (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VWOSZDXAKCVIJH-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-8(10(12)13)9(5-7(6)2)11(14)15-3/h8-9H,4-5H2,1-3H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-methoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 899852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).