3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid

C20H36O7S — CID 173462007

IUPAC3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
SMILESCCCCCCCCCCCCC(=CC(=O)O)C(=O)OC(CCC)S(=O)(=O)O
InChIInChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-17(16-18(21)22)20(23)27-19(14-4-2)28(24,25)26/h16,19H,3-15H2,1-2H3,(H,21,22)(H,24,25,26)
InChIKeyCJONIDRXRSKFSP-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.87
Rot. Bonds17

About 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid

3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid (PubChem CID 173462007) has the molecular formula C20H36O7S and a molecular weight of 420.57 g/mol. Its IUPAC name is 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid.

Molecular Properties

Compound Name3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
PubChem CID173462007
Molecular FormulaC20H36O7S
Molecular Weight420.57 g/mol
Exact Mass420.22
IUPAC Name3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
SMILESCCCCCCCCCCCCC(=CC(=O)O)C(=O)OC(CCC)S(=O)(=O)O
InChIInChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-17(16-18(21)22)20(23)27-19(14-4-2)28(24,25)26/h16,19H,3-15H2,1-2H3,(H,21,22)(H,24,25,26)
InChIKeyCJONIDRXRSKFSP-UHFFFAOYSA-N
XLogP4.87
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.87
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

sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
CID 174945087
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
CID 73471180
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
CID 174242889
(E)-3-acetyltridec-2-enoic acid
CID 87707693
3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid
CID 173346734
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608

Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid?
The IUPAC name of 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid (CID 173462007) is 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid.
What is the SMILES notation for 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid?
The canonical SMILES for 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid is CCCCCCCCCCCCC(=CC(=O)O)C(=O)OC(CCC)S(=O)(=O)O.
What is the InChIKey of 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid?
The InChIKey is CJONIDRXRSKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7S/c1-3-5-6-7-8-9-10-11-12-13-15-17(16-18(21)22)20(23)27-19(14-4-2)28(24,25)26/h16,19H,3-15H2,1-2H3,(H,21,22)(H,24,25,26).
What are the key properties of 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid?
3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid has a molecular weight of 420.57 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid is sourced from PubChem (CID 173462007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).