2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid

C16H26O8S2 — CID 11069608

IUPAC2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
SMILESO=C(O)CCC(CCCSSCCCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O8S2/c17-13(18)7-5-11(15(21)22)3-1-9-25-26-10-2-4-12(16(23)24)6-8-14(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyFWXRWGOZASTQKI-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.06
Rot. Bonds17

About 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid

2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid (PubChem CID 11069608) has the molecular formula C16H26O8S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid.

Molecular Properties

Compound Name2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
PubChem CID11069608
Molecular FormulaC16H26O8S2
Molecular Weight410.51 g/mol
Exact Mass410.11
IUPAC Name2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
SMILESO=C(O)CCC(CCCSSCCCC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O8S2/c17-13(18)7-5-11(15(21)22)3-1-9-25-26-10-2-4-12(16(23)24)6-8-14(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyFWXRWGOZASTQKI-UHFFFAOYSA-N
XLogP3.06
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-heptylpentanedioic acid
CID 18353896
henicosane-1,11,21-tricarboxylic acid
CID 12632759
icosane-1,3,7-tricarboxylic acid
CID 141268495
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
2-oct-7-enylpentanedioic acid
CID 45359271
5-(4-carboxybutyldisulfanyl)pentanoic acid
CID 21330220
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
CID 92532678
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-octyltridecanedioic acid
CID 4026101

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid?
The IUPAC name of 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid (CID 11069608) is 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid.
What is the SMILES notation for 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid?
The canonical SMILES for 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid is O=C(O)CCC(CCCSSCCCC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid?
The InChIKey is FWXRWGOZASTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S2/c17-13(18)7-5-11(15(21)22)3-1-9-25-26-10-2-4-12(16(23)24)6-8-14(19)20/h11-12H,1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid?
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid has a molecular weight of 410.51 g/mol, XLogP of 3.06, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid is sourced from PubChem (CID 11069608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).