3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid

C11H16O4 — CID 154334157

IUPAC3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid
SMILESCC1=CCCCC1(C)OC(=O)CC(=O)O
InChIInChI=1S/C11H16O4/c1-8-5-3-4-6-11(8,2)15-10(14)7-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyKOOMKFMCRMEMBZ-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.89
Rot. Bonds3

About 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid

3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid (PubChem CID 154334157) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid
PubChem CID154334157
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid
SMILESCC1=CCCCC1(C)OC(=O)CC(=O)O
InChIInChI=1S/C11H16O4/c1-8-5-3-4-6-11(8,2)15-10(14)7-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyKOOMKFMCRMEMBZ-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid?
The IUPAC name of 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid (CID 154334157) is 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid?
The canonical SMILES for 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid is CC1=CCCCC1(C)OC(=O)CC(=O)O.
What is the InChIKey of 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid?
The InChIKey is KOOMKFMCRMEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8-5-3-4-6-11(8,2)15-10(14)7-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid?
3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylcyclohex-2-en-1-yl)oxy-3-oxopropanoic acid is sourced from PubChem (CID 154334157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).