(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid

C11H14O4 — CID 170345865

IUPAC(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C(C)C#CC(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H14O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h6-9H,1-3H3,(H,12,13)/t6?,7?,8-,9+/m0/s1
InChIKeyYBGFJTVFKXRFNW-ABIFROTESA-N
MW210.23 g/mol
LogP0.77
Rot. Bonds2

About (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid

(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid (PubChem CID 170345865) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid
PubChem CID170345865
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C(C)C#CC(C)[C@@H]1C(=O)O
InChIInChI=1S/C11H14O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h6-9H,1-3H3,(H,12,13)/t6?,7?,8-,9+/m0/s1
InChIKeyYBGFJTVFKXRFNW-ABIFROTESA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid (CID 170345865) is (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid is COC(=O)[C@@H]1C(C)C#CC(C)[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid?
The InChIKey is YBGFJTVFKXRFNW-ABIFROTESA-N. The full InChI is InChI=1S/C11H14O4/c1-6-4-5-7(2)9(11(14)15-3)8(6)10(12)13/h6-9H,1-3H3,(H,12,13)/t6?,7?,8-,9+/m0/s1.
What are the key properties of (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid?
(1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-methoxycarbonyl-2,5-dimethylcyclohex-3-yne-1-carboxylic acid is sourced from PubChem (CID 170345865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).