6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol

C12H16O6 — CID 174688891

IUPAC6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol
SMILESCC12OC1(C(=O)O)C=CC=C2C(=O)O.CCCO
InChIInChI=1S/C9H8O5.C3H8O/c1-8-5(6(10)11)3-2-4-9(8,14-8)7(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3
InChIKeyWPBCVPJSAUULOY-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.57
Rot. Bonds3

About 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol

6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol (PubChem CID 174688891) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol.

Molecular Properties

Compound Name6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol
PubChem CID174688891
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol
SMILESCC12OC1(C(=O)O)C=CC=C2C(=O)O.CCCO
InChIInChI=1S/C9H8O5.C3H8O/c1-8-5(6(10)11)3-2-4-9(8,14-8)7(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3
InChIKeyWPBCVPJSAUULOY-UHFFFAOYSA-N
XLogP0.57
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol?
The IUPAC name of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol (CID 174688891) is 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol.
What is the SMILES notation for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol?
The canonical SMILES for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol is CC12OC1(C(=O)O)C=CC=C2C(=O)O.CCCO.
What is the InChIKey of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol?
The InChIKey is WPBCVPJSAUULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5.C3H8O/c1-8-5(6(10)11)3-2-4-9(8,14-8)7(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);4H,2-3H2,1H3.
What are the key properties of 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol?
6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol has a molecular weight of 256.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid;propan-1-ol is sourced from PubChem (CID 174688891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).