trioxepane-4-carboxylic acid

C5H8O5 — CID 174899438

IUPACtrioxepane-4-carboxylic acid
SMILESO=C(O)C1CCCOOO1
InChIInChI=1S/C5H8O5/c6-5(7)4-2-1-3-8-10-9-4/h4H,1-3H2,(H,6,7)
InChIKeyZREXZTQZBYESJH-UHFFFAOYSA-N
MW148.11 g/mol
LogP0.11
Rot. Bonds1

About trioxepane-4-carboxylic acid

trioxepane-4-carboxylic acid (PubChem CID 174899438) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is trioxepane-4-carboxylic acid.

Molecular Properties

Compound Nametrioxepane-4-carboxylic acid
PubChem CID174899438
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Nametrioxepane-4-carboxylic acid
SMILESO=C(O)C1CCCOOO1
InChIInChI=1S/C5H8O5/c6-5(7)4-2-1-3-8-10-9-4/h4H,1-3H2,(H,6,7)
InChIKeyZREXZTQZBYESJH-UHFFFAOYSA-N
XLogP0.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

lithium trioxepane-4-carboxylate
CID 175798108
oxolane-2-carboxylic acid;silver
CID 160678639
azane;trioxepan-4-ylcarbamic acid
CID 175313888
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
(2S,6R)-oxane-2,6-dicarboxylic acid
CID 22804348
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660
bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
CID 157205388
2,3-dioxo-3-(trioxan-4-yl)propanal
CID 174921447
hexane;methanol;oxolane-2-carboxylic acid
CID 70354682
trioxecane-4-carbaldehyde
CID 91802201
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635

Frequently Asked Questions

What is the IUPAC name of trioxepane-4-carboxylic acid?
The IUPAC name of trioxepane-4-carboxylic acid (CID 174899438) is trioxepane-4-carboxylic acid.
What is the SMILES notation for trioxepane-4-carboxylic acid?
The canonical SMILES for trioxepane-4-carboxylic acid is O=C(O)C1CCCOOO1.
What is the InChIKey of trioxepane-4-carboxylic acid?
The InChIKey is ZREXZTQZBYESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c6-5(7)4-2-1-3-8-10-9-4/h4H,1-3H2,(H,6,7).
What are the key properties of trioxepane-4-carboxylic acid?
trioxepane-4-carboxylic acid has a molecular weight of 148.11 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioxepane-4-carboxylic acid is sourced from PubChem (CID 174899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).