6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid

C13H22O7S — CID 174802837

IUPAC6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid
SMILESC=CC(=O)OC(C)C(CCCCC(=O)O)C(C)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-4-13(16)20-9(2)11(10(3)21(17,18)19)7-5-6-8-12(14)15/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)(H,17,18,19)
InChIKeyMSBIZFNRPPIETH-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.64
Rot. Bonds10

About 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid

6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid (PubChem CID 174802837) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid.

Molecular Properties

Compound Name6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid
PubChem CID174802837
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid
SMILESC=CC(=O)OC(C)C(CCCCC(=O)O)C(C)S(=O)(=O)O
InChIInChI=1S/C13H22O7S/c1-4-13(16)20-9(2)11(10(3)21(17,18)19)7-5-6-8-12(14)15/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)(H,17,18,19)
InChIKeyMSBIZFNRPPIETH-UHFFFAOYSA-N
XLogP1.64
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.64
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

8-(1-prop-2-enoyloxyethylamino)-7-sulfooctanoic acid
CID 174803197
hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
4-prop-2-enoyloxypentanoic acid
CID 87568780
18-amino-18-oxo-12-prop-2-enoyloxyoctadecanoic acid
CID 87246163
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
CID 141499372
propan-2-yl prop-2-enoate;2-sulfoacetic acid
CID 175284607
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717
6-methylheptyl prop-2-enoate;tetradecanoic acid
CID 174386474
dodecanoic acid;6-methylheptyl prop-2-enoate
CID 174662235
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584

Frequently Asked Questions

What is the IUPAC name of 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid?
The IUPAC name of 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid (CID 174802837) is 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid.
What is the SMILES notation for 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid?
The canonical SMILES for 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid is C=CC(=O)OC(C)C(CCCCC(=O)O)C(C)S(=O)(=O)O.
What is the InChIKey of 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid?
The InChIKey is MSBIZFNRPPIETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-4-13(16)20-9(2)11(10(3)21(17,18)19)7-5-6-8-12(14)15/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)(H,17,18,19).
What are the key properties of 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid?
6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid has a molecular weight of 322.38 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-prop-2-enoyloxyethyl)-7-sulfooctanoic acid is sourced from PubChem (CID 174802837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).