(5-methyl-4-oxohex-5-enyl) hydrogen sulfite

C7H12O4S — CID 57265549

IUPAC(5-methyl-4-oxohex-5-enyl) hydrogen sulfite
SMILESC=C(C)C(=O)CCCOS(=O)O
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyZNOOLXDSWWOFQH-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.07
Rot. Bonds6

About (5-methyl-4-oxohex-5-enyl) hydrogen sulfite

(5-methyl-4-oxohex-5-enyl) hydrogen sulfite (PubChem CID 57265549) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (5-methyl-4-oxohex-5-enyl) hydrogen sulfite.

Molecular Properties

Compound Name(5-methyl-4-oxohex-5-enyl) hydrogen sulfite
PubChem CID57265549
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(5-methyl-4-oxohex-5-enyl) hydrogen sulfite
SMILESC=C(C)C(=O)CCCOS(=O)O
InChIInChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyZNOOLXDSWWOFQH-UHFFFAOYSA-N
XLogP1.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxohex-5-enyl) hydrogen sulfite?
The IUPAC name of (5-methyl-4-oxohex-5-enyl) hydrogen sulfite (CID 57265549) is (5-methyl-4-oxohex-5-enyl) hydrogen sulfite.
What is the SMILES notation for (5-methyl-4-oxohex-5-enyl) hydrogen sulfite?
The canonical SMILES for (5-methyl-4-oxohex-5-enyl) hydrogen sulfite is C=C(C)C(=O)CCCOS(=O)O.
What is the InChIKey of (5-methyl-4-oxohex-5-enyl) hydrogen sulfite?
The InChIKey is ZNOOLXDSWWOFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-6(2)7(8)4-3-5-11-12(9)10/h1,3-5H2,2H3,(H,9,10).
What are the key properties of (5-methyl-4-oxohex-5-enyl) hydrogen sulfite?
(5-methyl-4-oxohex-5-enyl) hydrogen sulfite has a molecular weight of 192.24 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxohex-5-enyl) hydrogen sulfite is sourced from PubChem (CID 57265549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).