6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C15H22O6 — CID 20761313

IUPAC6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-10(2)14(18)20-8-9-21-15(19)12-7-5-4-6-11(12)13(16)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17)
InChIKeySXSSDVBSKWMNDL-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.79
Rot. Bonds7

About 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 20761313) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID20761313
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-3-10(2)14(18)20-8-9-21-15(19)12-7-5-4-6-11(12)13(16)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17)
InChIKeySXSSDVBSKWMNDL-UHFFFAOYSA-N
XLogP1.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 20761313) is 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SXSSDVBSKWMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-10(2)14(18)20-8-9-21-15(19)12-7-5-4-6-11(12)13(16)17/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,17).
What are the key properties of 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 20761313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).