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

C8H13O4S- — CID 57002994

IUPAC(6-methyl-5-oxohept-6-enyl) 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)/p-1
InChIKeyPGTJETVHPFNRIV-UHFFFAOYSA-M
MW205.25 g/mol
LogP1.11
Rot. Bonds7

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

(6-methyl-5-oxohept-6-enyl) sulfite (PubChem CID 57002994) has the molecular formula C8H13O4S- and a molecular weight of 205.25 g/mol. Its IUPAC name is (6-methyl-5-oxohept-6-enyl) sulfite.

Molecular Properties

Compound Name(6-methyl-5-oxohept-6-enyl) sulfite
PubChem CID57002994
Molecular FormulaC8H13O4S-
Molecular Weight205.25 g/mol
Exact Mass205.05
IUPAC Name(6-methyl-5-oxohept-6-enyl) 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)/p-1
InChIKeyPGTJETVHPFNRIV-UHFFFAOYSA-M
XLogP1.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(5-Methyl-4-oxohex-5-enyl) sulfite
CID 57265548
7-Methoxy-2-methylhept-1-en-3-one;yttrium
CID 59537182
7-Hydroxy-2-methylhept-1-en-3-one
CID 60062832
Sodium (13-methyl-12-oxotetradec-13-enyl) sulfate
CID 102095698
7-Ethenoxy-2-methylhept-1-en-3-one
CID 140141123
7-[Dimethoxy(methyl)silyl]oxy-2-methylhept-1-en-3-one
CID 140446868
2-Methyl-7-silyloxyhept-1-en-3-one
CID 150129345
1-(3,4-dihydro-2H-pyran-5-yl)-2-methylprop-2-en-1-one
CID 12141344
(6-Methyl-5-oxohept-6-enyl) hydrogen sulfite
CID 57002995
7-Methoxy-2-methylhept-1-en-3-one
CID 59537183
1-(3,4-dihydro-2H-pyran-5-yl)propan-1-one
CID 104058242
7-(2,2-Dimethylpropoxy)-2-methylhept-1-en-3-one
CID 160033111

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5-oxohept-6-enyl) sulfite?
The IUPAC name of (6-methyl-5-oxohept-6-enyl) sulfite (CID 57002994) is (6-methyl-5-oxohept-6-enyl) sulfite.
What is the SMILES notation for (6-methyl-5-oxohept-6-enyl) sulfite?
The canonical SMILES for (6-methyl-5-oxohept-6-enyl) sulfite is C=C(C)C(=O)CCCCOS(=O)[O-].
What is the InChIKey of (6-methyl-5-oxohept-6-enyl) sulfite?
The InChIKey is PGTJETVHPFNRIV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (6-methyl-5-oxohept-6-enyl) sulfite?
(6-methyl-5-oxohept-6-enyl) sulfite has a molecular weight of 205.25 g/mol, XLogP of 1.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5-oxohept-6-enyl) sulfite is sourced from PubChem (CID 57002994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).