1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid

C20H38O7S — CID 101087304

IUPAC1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCC(C)C(CC)OC(=O)CC(C(=O)OC(CC)C(C)CCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-7-11-14(5)16(9-3)26-19(21)13-18(28(23,24)25)20(22)27-17(10-4)15(6)12-8-2/h14-18H,7-13H2,1-6H3,(H,23,24,25)
InChIKeyQIIRUQSHSAPXPV-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.15
Rot. Bonds14

About 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid

1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 101087304) has the molecular formula C20H38O7S and a molecular weight of 422.58 g/mol. Its IUPAC name is 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID101087304
Molecular FormulaC20H38O7S
Molecular Weight422.58 g/mol
Exact Mass422.23
IUPAC Name1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCC(C)C(CC)OC(=O)CC(C(=O)OC(CC)C(C)CCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S/c1-7-11-14(5)16(9-3)26-19(21)13-18(28(23,24)25)20(22)27-17(10-4)15(6)12-8-2/h14-18H,7-13H2,1-6H3,(H,23,24,25)
InChIKeyQIIRUQSHSAPXPV-UHFFFAOYSA-N
XLogP4.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173069796
4-(4-ethyloctan-3-yloxy)-4-oxo-3-sulfobutanoic acid
CID 91359699
1,4-dioxo-1,4-bis(2-propylpentoxy)butane-2-sulfonic acid
CID 57264581
4-(3-ethyloctan-4-yloxy)-4-oxo-3-sulfobutanoic acid
CID 22376308
1-O-decyl 4-O-(4-methylheptan-3-yl) butanedioate
CID 91701828
CID 161381328
CID 161381328
1-O-hexadecyl 5-O-(4-methylheptan-3-yl) pentanedioate
CID 91707815
1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122612335
4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
CID 18323596
4-methylheptan-3-yl 2-methylidenebutanoate
CID 156770822
4-methylheptan-3-yl methanesulfonate
CID 90755743
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid (CID 101087304) is 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid is CCCC(C)C(CC)OC(=O)CC(C(=O)OC(CC)C(C)CCC)S(=O)(=O)O.
What is the InChIKey of 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is QIIRUQSHSAPXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S/c1-7-11-14(5)16(9-3)26-19(21)13-18(28(23,24)25)20(22)27-17(10-4)15(6)12-8-2/h14-18H,7-13H2,1-6H3,(H,23,24,25).
What are the key properties of 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 422.58 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylheptan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 101087304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).