4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid

C20H36O10S — CID 154099597

IUPAC4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid
SMILESCCOC(CCCCCCCCCCC(=O)OC(=O)C(CC(=O)O)S(=O)(=O)O)OCC
InChIInChI=1S/C20H36O10S/c1-3-28-19(29-4-2)14-12-10-8-6-5-7-9-11-13-18(23)30-20(24)16(15-17(21)22)31(25,26)27/h16,19H,3-15H2,1-2H3,(H,21,22)(H,25,26,27)
InChIKeyBSCCQKFIPDUYGB-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.09
Rot. Bonds19

About 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid

4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 154099597) has the molecular formula C20H36O10S and a molecular weight of 468.57 g/mol. Its IUPAC name is 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid
PubChem CID154099597
Molecular FormulaC20H36O10S
Molecular Weight468.57 g/mol
Exact Mass468.20
IUPAC Name4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid
SMILESCCOC(CCCCCCCCCCC(=O)OC(=O)C(CC(=O)O)S(=O)(=O)O)OCC
InChIInChI=1S/C20H36O10S/c1-3-28-19(29-4-2)14-12-10-8-6-5-7-9-11-13-18(23)30-20(24)16(15-17(21)22)31(25,26)27/h16,19H,3-15H2,1-2H3,(H,21,22)(H,25,26,27)
InChIKeyBSCCQKFIPDUYGB-UHFFFAOYSA-N
XLogP3.09
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

6,6-diethoxyhexanoic acid;indigane
CID 175089271
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
2-(10,10-diethoxydecyl)butanedioic acid
CID 175433679
dodecanamide;2-sulfobutanedioic acid
CID 22635291
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
disodium;2-[2-(3-carboxy-2-sulfopropanoyl)oxy-2-oxoethyl]-4-dodecoxy-2-hydroxy-4-oxobutanoic acid;hydride
CID 174392603
butyl 7,7-dibutoxyheptanoate
CID 545414
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
1,14-dimethoxy-1,14-dioxotetradecane-2-sulfonic acid
CID 11303077
octyl 6,6-dioctoxyhexanoate
CID 118168748
10-ethoxy-3-ethyl-10-oxodecanoic acid
CID 89315767
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193

Frequently Asked Questions

What is the IUPAC name of 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid (CID 154099597) is 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid is CCOC(CCCCCCCCCCC(=O)OC(=O)C(CC(=O)O)S(=O)(=O)O)OCC.
What is the InChIKey of 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is BSCCQKFIPDUYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O10S/c1-3-28-19(29-4-2)14-12-10-8-6-5-7-9-11-13-18(23)30-20(24)16(15-17(21)22)31(25,26)27/h16,19H,3-15H2,1-2H3,(H,21,22)(H,25,26,27).
What are the key properties of 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid?
4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 468.57 g/mol, XLogP of 3.09, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,12-diethoxydodecanoyloxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 154099597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).