3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid

C15H26O7S — CID 158623206

IUPAC3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
SMILESCC=COC(=O)C(CCCCCCCC)(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(12-13(16)17,23(19,20)21)14(18)22-11-4-2/h4,11H,3,5-10,12H2,1-2H3,(H,16,17)(H,19,20,21)
InChIKeyHYGJXRKNGWCXTA-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.92
Rot. Bonds12

About 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid

3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid (PubChem CID 158623206) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid.

Molecular Properties

Compound Name3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
PubChem CID158623206
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Name3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
SMILESCC=COC(=O)C(CCCCCCCC)(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(12-13(16)17,23(19,20)21)14(18)22-11-4-2/h4,11H,3,5-10,12H2,1-2H3,(H,16,17)(H,19,20,21)
InChIKeyHYGJXRKNGWCXTA-UHFFFAOYSA-N
XLogP2.92
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-3-prop-1-enoxycarbonyl-3-sulfononanoic acid
CID 157316508
2-decyl-2-sulfobutanedioic acid
CID 19078855
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
CID 87600511
CID 87600511
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
2-octyl-2-sulfopentanedioic acid
CID 22413088
sodium 1-hexoxy-1-oxo-3-prop-1-enoxycarbonylpentane-3-sulfonate
CID 87902894
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
CID 87552861
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid?
The IUPAC name of 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid (CID 158623206) is 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid.
What is the SMILES notation for 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid?
The canonical SMILES for 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid is CC=COC(=O)C(CCCCCCCC)(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid?
The InChIKey is HYGJXRKNGWCXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O7S/c1-3-5-6-7-8-9-10-15(12-13(16)17,23(19,20)21)14(18)22-11-4-2/h4,11H,3,5-10,12H2,1-2H3,(H,16,17)(H,19,20,21).
What are the key properties of 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid?
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid has a molecular weight of 350.43 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid is sourced from PubChem (CID 158623206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).