1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid

C18H32O9S — CID 23330080

IUPAC1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
SMILESCCCCOC(=O)CC(C(=O)OCCCC)C(C(=O)OCCCC)S(=O)(=O)O
InChIInChI=1S/C18H32O9S/c1-4-7-10-25-15(19)13-14(17(20)26-11-8-5-2)16(28(22,23)24)18(21)27-12-9-6-3/h14,16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyXRLNPGHDMFTBTK-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.28
Rot. Bonds15

About 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid

1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid (PubChem CID 23330080) has the molecular formula C18H32O9S and a molecular weight of 424.51 g/mol. Its IUPAC name is 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid.

Molecular Properties

Compound Name1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
PubChem CID23330080
Molecular FormulaC18H32O9S
Molecular Weight424.51 g/mol
Exact Mass424.18
IUPAC Name1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid
SMILESCCCCOC(=O)CC(C(=O)OCCCC)C(C(=O)OCCCC)S(=O)(=O)O
InChIInChI=1S/C18H32O9S/c1-4-7-10-25-15(19)13-14(17(20)26-11-8-5-2)16(28(22,23)24)18(21)27-12-9-6-3/h14,16H,4-13H2,1-3H3,(H,22,23,24)
InChIKeyXRLNPGHDMFTBTK-UHFFFAOYSA-N
XLogP2.28
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-heptoxy-1,5-dioxo-1-[6-(trifluoromethoxy)hexoxy]-3-[6-(trifluoromethoxy)hexoxycarbonyl]pentane-2-sulfonic acid
CID 58271632
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
1,4-bis(2-butoxyethoxy)-1,4-dioxobutane-2-sulfonic acid;1,4-bis[2-(2-butoxyethoxy)ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 160545561
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1-(ethoxymethoxy)-3-(ethoxymethoxycarbonyl)-5-(methoxymethoxy)-1,5-dioxopentane-2-sulfonic acid
CID 167698866
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047

Frequently Asked Questions

What is the IUPAC name of 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid?
The IUPAC name of 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid (CID 23330080) is 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid.
What is the SMILES notation for 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid?
The canonical SMILES for 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid is CCCCOC(=O)CC(C(=O)OCCCC)C(C(=O)OCCCC)S(=O)(=O)O.
What is the InChIKey of 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid?
The InChIKey is XRLNPGHDMFTBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O9S/c1-4-7-10-25-15(19)13-14(17(20)26-11-8-5-2)16(28(22,23)24)18(21)27-12-9-6-3/h14,16H,4-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid?
1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid has a molecular weight of 424.51 g/mol, XLogP of 2.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutoxy-3-butoxycarbonyl-1,5-dioxopentane-2-sulfonic acid is sourced from PubChem (CID 23330080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).