(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid

C13H20O6 — CID 169492165

IUPAC(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)OC)C(=O)O
InChIInChI=1S/C13H20O6/c1-3-4-5-6-7-9(12(15)16)10(13(17)18)8-11(14)19-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9-
InChIKeyXGBFEHKXBNHKTB-KTKRTIGZSA-N
MW272.30 g/mol
LogP1.99
Rot. Bonds9

About (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid

(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid (PubChem CID 169492165) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid
PubChem CID169492165
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)OC)C(=O)O
InChIInChI=1S/C13H20O6/c1-3-4-5-6-7-9(12(15)16)10(13(17)18)8-11(14)19-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9-
InChIKeyXGBFEHKXBNHKTB-KTKRTIGZSA-N
XLogP1.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The IUPAC name of (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid (CID 169492165) is (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid is CCCCCC/C(C(=O)O)=C(\CC(=O)OC)C(=O)O.
What is the InChIKey of (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
The InChIKey is XGBFEHKXBNHKTB-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-4-5-6-7-9(12(15)16)10(13(17)18)8-11(14)19-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b10-9-.
What are the key properties of (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid?
(Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hexyl-3-(2-methoxy-2-oxoethyl)but-2-enedioic acid is sourced from PubChem (CID 169492165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).