2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid

C8H10O5 — CID 18790846

IUPAC2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)OCCCC1
InChIInChI=1S/C8H10O5/c9-7(10)5-3-1-2-4-13-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKeyJZGYXMOWGOVKPR-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.61
Rot. Bonds2

About 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid

2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid (PubChem CID 18790846) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid
PubChem CID18790846
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)OCCCC1
InChIInChI=1S/C8H10O5/c9-7(10)5-3-1-2-4-13-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKeyJZGYXMOWGOVKPR-UHFFFAOYSA-N
XLogP0.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid?
The IUPAC name of 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid (CID 18790846) is 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid?
The canonical SMILES for 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid is O=C(O)C1=C(C(=O)O)OCCCC1.
What is the InChIKey of 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid?
The InChIKey is JZGYXMOWGOVKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4-13-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid?
2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid has a molecular weight of 186.16 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid is sourced from PubChem (CID 18790846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).