6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C12H16O4 — CID 151959337

IUPAC6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC=COC12CC(C=C1C(=O)O)C(C)C2O
InChIInChI=1S/C12H16O4/c1-3-4-16-12-6-8(7(2)10(12)13)5-9(12)11(14)15/h3-5,7-8,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyTYHVEPJTJCMJPZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.32
Rot. Bonds3

About 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid

6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 151959337) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID151959337
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCC=COC12CC(C=C1C(=O)O)C(C)C2O
InChIInChI=1S/C12H16O4/c1-3-4-16-12-6-8(7(2)10(12)13)5-9(12)11(14)15/h3-5,7-8,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyTYHVEPJTJCMJPZ-UHFFFAOYSA-N
XLogP1.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 151959337) is 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid is CC=COC12CC(C=C1C(=O)O)C(C)C2O.
What is the InChIKey of 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is TYHVEPJTJCMJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-16-12-6-8(7(2)10(12)13)5-9(12)11(14)15/h3-5,7-8,10,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 151959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).