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

C15H22O6 — CID 174393695

IUPAChexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C2OC12C(=O)O.CCCCCCO
InChIInChI=1S/C9H8O5.C6H14O/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13;1-2-3-4-5-6-7/h2-3,6H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyZFRGLVIQSAXDBX-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.74
Rot. Bonds6

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

hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (PubChem CID 174393695) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.

Molecular Properties

Compound Namehexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
PubChem CID174393695
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namehexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid
SMILESCC1=CC=C(C(=O)O)C2OC12C(=O)O.CCCCCCO
InChIInChI=1S/C9H8O5.C6H14O/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13;1-2-3-4-5-6-7/h2-3,6H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyZFRGLVIQSAXDBX-UHFFFAOYSA-N
XLogP1.74
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The IUPAC name of hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid (CID 174393695) is hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid.
What is the SMILES notation for hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The canonical SMILES for hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is CC1=CC=C(C(=O)O)C2OC12C(=O)O.CCCCCCO.
What is the InChIKey of hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
The InChIKey is ZFRGLVIQSAXDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5.C6H14O/c1-4-2-3-5(7(10)11)6-9(4,14-6)8(12)13;1-2-3-4-5-6-7/h2-3,6H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3.
What are the key properties of hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid?
hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;2-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylic acid is sourced from PubChem (CID 174393695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).