4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid

C11H16O4 — CID 174392164

IUPAC4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)OC(=O)C1C=CC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3,5,7-9H,4,6H2,1-2H3,(H,12,13)
InChIKeyCNFXOIARMPXTTB-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.61
Rot. Bonds3

About 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid

4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid (PubChem CID 174392164) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
PubChem CID174392164
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
SMILESCC(C)OC(=O)C1C=CC(C(=O)O)CC1
InChIInChI=1S/C11H16O4/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3,5,7-9H,4,6H2,1-2H3,(H,12,13)
InChIKeyCNFXOIARMPXTTB-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 ≤ 500212.25
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 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid (CID 174392164) is 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid is CC(C)OC(=O)C1C=CC(C(=O)O)CC1.
What is the InChIKey of 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is CNFXOIARMPXTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3,5,7-9H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid?
4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 212.25 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 4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174392164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).