2,2-di(heptan-2-yl)-3-sulfobutanedioic acid

C18H34O7S — CID 21183338

IUPAC2,2-di(heptan-2-yl)-3-sulfobutanedioic acid
SMILESCCCCCC(C)C(C(=O)O)(C(C)CCCCC)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O7S/c1-5-7-9-11-13(3)18(17(21)22,14(4)12-10-8-6-2)15(16(19)20)26(23,24)25/h13-15H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyPWWWMLJDEBKWDN-UHFFFAOYSA-N
MW394.53 g/mol
LogP3.83
Rot. Bonds14

About 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid

2,2-di(heptan-2-yl)-3-sulfobutanedioic acid (PubChem CID 21183338) has the molecular formula C18H34O7S and a molecular weight of 394.53 g/mol. Its IUPAC name is 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid.

Molecular Properties

Compound Name2,2-di(heptan-2-yl)-3-sulfobutanedioic acid
PubChem CID21183338
Molecular FormulaC18H34O7S
Molecular Weight394.53 g/mol
Exact Mass394.20
IUPAC Name2,2-di(heptan-2-yl)-3-sulfobutanedioic acid
SMILESCCCCCC(C)C(C(=O)O)(C(C)CCCCC)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C18H34O7S/c1-5-7-9-11-13(3)18(17(21)22,14(4)12-10-8-6-2)15(16(19)20)26(23,24)25/h13-15H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24,25)
InChIKeyPWWWMLJDEBKWDN-UHFFFAOYSA-N
XLogP3.83
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid?
The IUPAC name of 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid (CID 21183338) is 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid.
What is the SMILES notation for 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid?
The canonical SMILES for 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid is CCCCCC(C)C(C(=O)O)(C(C)CCCCC)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid?
The InChIKey is PWWWMLJDEBKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7S/c1-5-7-9-11-13(3)18(17(21)22,14(4)12-10-8-6-2)15(16(19)20)26(23,24)25/h13-15H,5-12H2,1-4H3,(H,19,20)(H,21,22)(H,23,24,25).
What are the key properties of 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid?
2,2-di(heptan-2-yl)-3-sulfobutanedioic acid has a molecular weight of 394.53 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(heptan-2-yl)-3-sulfobutanedioic acid is sourced from PubChem (CID 21183338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).