2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid

C18H34O9S — CID 88802931

IUPAC2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O9S/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyBBOTVIARWIPODT-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.08
Rot. Bonds18

About 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid

2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid (PubChem CID 88802931) has the molecular formula C18H34O9S and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid
PubChem CID88802931
Molecular FormulaC18H34O9S
Molecular Weight426.53 g/mol
Exact Mass426.19
IUPAC Name2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O9S/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyBBOTVIARWIPODT-UHFFFAOYSA-N
XLogP3.08
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.08
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride
CID 173449207
trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
CID 173449208
1-dodecoxyethyl hydrogen sulfate
CID 20975887
1-(1-hexoxyethoxy)ethanol
CID 22559456
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
1-pentoxyethanesulfonic acid
CID 174976726
(2S)-2-heptoxypropanoic acid
CID 22301798
2-(1-undecoxyethoxy)acetic acid
CID 122610996
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
sodium 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
2-butoxy-3,5-dihydroxyhexanoic acid
CID 88610477

Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid?
The IUPAC name of 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid (CID 88802931) is 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid.
What is the SMILES notation for 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid?
The canonical SMILES for 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid is CCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid?
The InChIKey is BBOTVIARWIPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9S/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25).
What are the key properties of 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid?
2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid has a molecular weight of 426.53 g/mol, XLogP of 3.08, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid is sourced from PubChem (CID 88802931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).