3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid

C16H30O7S — CID 172810088

IUPAC3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
SMILESCCCCOC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-4-7-9-13(6-3)11-16(12-14(17)18,24(20,21)22)15(19)23-10-8-5-2/h13H,4-12H2,1-3H3,(H,17,18)(H,20,21,22)
InChIKeySNOMFTJXPOOJNA-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.04
Rot. Bonds13

About 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid

3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid (PubChem CID 172810088) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
PubChem CID172810088
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
SMILESCCCCOC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O
InChIInChI=1S/C16H30O7S/c1-4-7-9-13(6-3)11-16(12-14(17)18,24(20,21)22)15(19)23-10-8-5-2/h13H,4-12H2,1-3H3,(H,17,18)(H,20,21,22)
InChIKeySNOMFTJXPOOJNA-UHFFFAOYSA-N
XLogP3.04
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)-3-sulfononanoic acid
CID 175565201
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
3,5-diethylnonan-3-amine
CID 63408454
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
sodium 3-octoxycarbonyl-3-sulfoundecanoate
CID 87077390
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-decyl-2-sulfobutanedioic acid
CID 19078855
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid?
The IUPAC name of 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid (CID 172810088) is 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid?
The canonical SMILES for 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid is CCCCOC(=O)C(CC(=O)O)(CC(CC)CCCC)S(=O)(=O)O.
What is the InChIKey of 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid?
The InChIKey is SNOMFTJXPOOJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c1-4-7-9-13(6-3)11-16(12-14(17)18,24(20,21)22)15(19)23-10-8-5-2/h13H,4-12H2,1-3H3,(H,17,18)(H,20,21,22).
What are the key properties of 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid?
3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid has a molecular weight of 366.48 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid is sourced from PubChem (CID 172810088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).