CID 159068828

C15H26O8-2 — CID 159068828

IUPAC—
SMILESC/C([O-])=C\C(C)OO.C/C=C/C(C)=O.CC(=O)C1OC1C.[O-]O
InChIInChI=1S/C5H10O3.C5H8O2.C5H8O.H2O2/c1-4(6)3-5(2)8-7;1-3(6)5-4(2)7-5;1-3-4-5(2)6;1-2/h3,5-7H,1-2H3;4-5H,1-2H3;3-4H,1-2H3;1-2H/p-2/b4-3+;;4-3+;
InChIKeyJZJRWNUVGODTDP-JHKAQGLVSA-L
MW334.37 g/mol
LogP0.46
Rot. Bonds4

About CID 159068828

CID 159068828 (PubChem CID 159068828) has the molecular formula C15H26O8-2 and a molecular weight of 334.37 g/mol.

Molecular Properties

Compound NameCID 159068828
PubChem CID159068828
Molecular FormulaC15H26O8-2
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name—
SMILESC/C([O-])=C\C(C)OO.C/C=C/C(C)=O.CC(=O)C1OC1C.[O-]O
InChIInChI=1S/C5H10O3.C5H8O2.C5H8O.H2O2/c1-4(6)3-5(2)8-7;1-3(6)5-4(2)7-5;1-3-4-5(2)6;1-2/h3,5-7H,1-2H3;4-5H,1-2H3;3-4H,1-2H3;1-2H/p-2/b4-3+;;4-3+;
InChIKeyJZJRWNUVGODTDP-JHKAQGLVSA-L
XLogP0.46
TPSA142.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enoic acid;1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one
CID 157598496
1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
CID 158830826
1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
CID 158830827

Frequently Asked Questions

What is the IUPAC name of CID 159068828?
The IUPAC name of CID 159068828 (CID 159068828) is not available.
What is the SMILES notation for CID 159068828?
The canonical SMILES for CID 159068828 is C/C([O-])=C\C(C)OO.C/C=C/C(C)=O.CC(=O)C1OC1C.[O-]O.
What is the InChIKey of CID 159068828?
The InChIKey is JZJRWNUVGODTDP-JHKAQGLVSA-L. The full InChI is InChI=1S/C5H10O3.C5H8O2.C5H8O.H2O2/c1-4(6)3-5(2)8-7;1-3(6)5-4(2)7-5;1-3-4-5(2)6;1-2/h3,5-7H,1-2H3;4-5H,1-2H3;3-4H,1-2H3;1-2H/p-2/b4-3+;;4-3+;.
What are the key properties of CID 159068828?
CID 159068828 has a molecular weight of 334.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159068828 is sourced from PubChem (CID 159068828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).