(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid

C14H22O6 — CID 169492164

IUPAC(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)OCC)C(=O)O
InChIInChI=1S/C14H22O6/c1-3-5-6-7-8-10(13(16)17)11(14(18)19)9-12(15)20-4-2/h3-9H2,1-2H3,(H,16,17)(H,18,19)/b11-10-
InChIKeyFRVZBNASOYCNTB-KHPPLWFESA-N
MW286.32 g/mol
LogP2.38
Rot. Bonds10

About (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid

(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid (PubChem CID 169492164) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid
PubChem CID169492164
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)OCC)C(=O)O
InChIInChI=1S/C14H22O6/c1-3-5-6-7-8-10(13(16)17)11(14(18)19)9-12(15)20-4-2/h3-9H2,1-2H3,(H,16,17)(H,18,19)/b11-10-
InChIKeyFRVZBNASOYCNTB-KHPPLWFESA-N
XLogP2.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.38
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-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid?
The IUPAC name of (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid (CID 169492164) is (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid is CCCCCC/C(C(=O)O)=C(\CC(=O)OCC)C(=O)O.
What is the InChIKey of (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid?
The InChIKey is FRVZBNASOYCNTB-KHPPLWFESA-N. The full InChI is InChI=1S/C14H22O6/c1-3-5-6-7-8-10(13(16)17)11(14(18)19)9-12(15)20-4-2/h3-9H2,1-2H3,(H,16,17)(H,18,19)/b11-10-.
What are the key properties of (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid?
(Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid has a molecular weight of 286.32 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-ethoxy-2-oxoethyl)-3-hexylbut-2-enedioic acid is sourced from PubChem (CID 169492164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).