6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid

C11H21NO5S — CID 90784103

IUPAC6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)=C(C)C(=O)OCCCN
InChIInChI=1S/C11H21NO5S/c1-9(5-3-8-18(14,15)16)10(2)11(13)17-7-4-6-12/h3-8,12H2,1-2H3,(H,14,15,16)
InChIKeyFKIICEGEQDHKDF-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.88
Rot. Bonds8

About 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid

6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid (PubChem CID 90784103) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
PubChem CID90784103
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
SMILESCC(CCCS(=O)(=O)O)=C(C)C(=O)OCCCN
InChIInChI=1S/C11H21NO5S/c1-9(5-3-8-18(14,15)16)10(2)11(13)17-7-4-6-12/h3-8,12H2,1-2H3,(H,14,15,16)
InChIKeyFKIICEGEQDHKDF-UHFFFAOYSA-N
XLogP0.88
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 173131001
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
methyl 6-amino-2,3-dimethylhex-2-enoate
CID 57195661
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
4-oxopentane-1-sulfonic acid
CID 58091797
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
potassium;hydride;4-propoxycarbonylpent-4-ene-1-sulfonic acid
CID 174777701
6-amino-5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 88652747
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The IUPAC name of 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid (CID 90784103) is 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid.
What is the SMILES notation for 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The canonical SMILES for 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid is CC(CCCS(=O)(=O)O)=C(C)C(=O)OCCCN.
What is the InChIKey of 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
The InChIKey is FKIICEGEQDHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-9(5-3-8-18(14,15)16)10(2)11(13)17-7-4-6-12/h3-8,12H2,1-2H3,(H,14,15,16).
What are the key properties of 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid?
6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropoxy)-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid is sourced from PubChem (CID 90784103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).