(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid

C22H40O4S — CID 18506017

IUPAC(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCSC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C22H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-18-20(22(25)26)19(2)21(23)24/h3-18H2,1-2H3,(H,23,24)(H,25,26)/b20-19-
InChIKeyWLXAJMNCSLUFOO-VXPUYCOJSA-N
MW400.63 g/mol
LogP6.69
Rot. Bonds19

About (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid

(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid (PubChem CID 18506017) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid
PubChem CID18506017
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid
SMILESCCCCCCCCCCCCCCCCSC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C22H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-18-20(22(25)26)19(2)21(23)24/h3-18H2,1-2H3,(H,23,24)(H,25,26)/b20-19-
InChIKeyWLXAJMNCSLUFOO-VXPUYCOJSA-N
XLogP6.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid?
The IUPAC name of (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid (CID 18506017) is (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid is CCCCCCCCCCCCCCCCSC/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid?
The InChIKey is WLXAJMNCSLUFOO-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-18-20(22(25)26)19(2)21(23)24/h3-18H2,1-2H3,(H,23,24)(H,25,26)/b20-19-.
What are the key properties of (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid?
(E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid has a molecular weight of 400.63 g/mol, XLogP of 6.69, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(hexadecylsulfanylmethyl)-3-methylbut-2-enedioic acid is sourced from PubChem (CID 18506017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).