(6-methyl-5-oxohept-6-enyl) hydrogen sulfite

C8H14O4S — CID 57002995

IUPAC(6-methyl-5-oxohept-6-enyl) hydrogen sulfite
SMILESC=C(C)C(=O)CCCCOS(=O)O
InChIInChI=1S/C8H14O4S/c1-7(2)8(9)5-3-4-6-12-13(10)11/h1,3-6H2,2H3,(H,10,11)
InChIKeyPGTJETVHPFNRIV-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.46
Rot. Bonds7

About (6-methyl-5-oxohept-6-enyl) hydrogen sulfite

(6-methyl-5-oxohept-6-enyl) hydrogen sulfite (PubChem CID 57002995) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (6-methyl-5-oxohept-6-enyl) hydrogen sulfite.

Molecular Properties

Compound Name(6-methyl-5-oxohept-6-enyl) hydrogen sulfite
PubChem CID57002995
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(6-methyl-5-oxohept-6-enyl) hydrogen sulfite
SMILESC=C(C)C(=O)CCCCOS(=O)O
InChIInChI=1S/C8H14O4S/c1-7(2)8(9)5-3-4-6-12-13(10)11/h1,3-6H2,2H3,(H,10,11)
InChIKeyPGTJETVHPFNRIV-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.46
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'}

Analyze (6-methyl-5-oxohept-6-enyl) hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-Methyl-5-oxohept-6-enyl) sulfite
CID 57002994
7-Methoxy-2-methylhept-1-en-3-one;yttrium
CID 59537182
7-Hydroxy-2-methylhept-1-en-3-one
CID 60062832
(5-Methyl-4-oxohex-5-enyl) hydrogen sulfate
CID 126741342
(5-Methyl-4-oxohex-5-enyl) hydrogen sulfite
CID 57265549
7-Methoxy-2-methylhept-1-en-3-one
CID 59537183
(13-Methyl-12-oxotetradec-13-enyl) hydrogen sulfate
CID 102095699

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxohept-6-enyl) hydrogen sulfite?
The IUPAC name of (6-methyl-5-oxohept-6-enyl) hydrogen sulfite (CID 57002995) is (6-methyl-5-oxohept-6-enyl) hydrogen sulfite.
What is the SMILES notation for (6-methyl-5-oxohept-6-enyl) hydrogen sulfite?
The canonical SMILES for (6-methyl-5-oxohept-6-enyl) hydrogen sulfite is C=C(C)C(=O)CCCCOS(=O)O.
What is the InChIKey of (6-methyl-5-oxohept-6-enyl) hydrogen sulfite?
The InChIKey is PGTJETVHPFNRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-7(2)8(9)5-3-4-6-12-13(10)11/h1,3-6H2,2H3,(H,10,11).
What are the key properties of (6-methyl-5-oxohept-6-enyl) hydrogen sulfite?
(6-methyl-5-oxohept-6-enyl) hydrogen sulfite has a molecular weight of 206.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxohept-6-enyl) hydrogen sulfite is sourced from PubChem (CID 57002995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).