8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid

C13H23NO7S — CID 174803197

IUPAC8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid
SMILESC=CC(=O)OC(C)NCC(CCCCCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H23NO7S/c1-3-13(17)21-10(2)14-9-11(22(18,19)20)7-5-4-6-8-12(15)16/h3,10-11,14H,1,4-9H2,2H3,(H,15,16)(H,18,19,20)
InChIKeyGKODTEMEAXQLKP-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.94
Rot. Bonds12

About 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid

8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid (PubChem CID 174803197) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid.

Molecular Properties

Compound Name8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid
PubChem CID174803197
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Name8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid
SMILESC=CC(=O)OC(C)NCC(CCCCCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H23NO7S/c1-3-13(17)21-10(2)14-9-11(22(18,19)20)7-5-4-6-8-12(15)16/h3,10-11,14H,1,4-9H2,2H3,(H,15,16)(H,18,19,20)
InChIKeyGKODTEMEAXQLKP-UHFFFAOYSA-N
XLogP0.94
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid
CID 174802837
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
CID 87246163
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
4-prop-2-enoyloxypentanoic acid
CID 87568780
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
1-(2,2-dimethylpropylamino)ethyl prop-2-enoate
CID 22901740
propan-2-yl prop-2-enoate;2-sulfoacetic acid
CID 175284607
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717
19-methylheptatriacontanedioic acid
CID 141009772

Frequently Asked Questions

What is the IUPAC name of 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid?
The IUPAC name of 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid (CID 174803197) is 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid.
What is the SMILES notation for 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid?
The canonical SMILES for 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid is C=CC(=O)OC(C)NCC(CCCCCC(=O)O)S(=O)(=O)O.
What is the InChIKey of 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid?
The InChIKey is GKODTEMEAXQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-3-13(17)21-10(2)14-9-11(22(18,19)20)7-5-4-6-8-12(15)16/h3,10-11,14H,1,4-9H2,2H3,(H,15,16)(H,18,19,20).
What are the key properties of 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid?
8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid has a molecular weight of 337.39 g/mol, XLogP of 0.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid is sourced from PubChem (CID 174803197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).