6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid

C11H16O4 — CID 4621669

IUPAC6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)OCC1CC=C(C)CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-7-3-4-9(6-15-8(2)12)10(5-7)11(13)14/h3,9-10H,4-6H2,1-2H3,(H,13,14)
InChIKeyVNASBZVBLIPEBK-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds3

About 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid

6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4621669) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID4621669
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC(=O)OCC1CC=C(C)CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-7-3-4-9(6-15-8(2)12)10(5-7)11(13)14/h3,9-10H,4-6H2,1-2H3,(H,13,14)
InChIKeyVNASBZVBLIPEBK-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid (CID 4621669) is 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid is CC(=O)OCC1CC=C(C)CC1C(=O)O.
What is the InChIKey of 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is VNASBZVBLIPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-3-4-9(6-15-8(2)12)10(5-7)11(13)14/h3,9-10H,4-6H2,1-2H3,(H,13,14).
What are the key properties of 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid?
6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(acetyloxymethyl)-3-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4621669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).