(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid

C16H22O7 — CID 174444791

IUPAC(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H22O7/c1-3-5-6-12(4-2)11-22-14(19)9-10-16(21)23-15(20)8-7-13(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b8-7-,10-9-
InChIKeyBCECMCFOMXUYDZ-QRLRYFCNSA-N
MW326.34 g/mol
LogP2.01
Rot. Bonds10

About (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid

(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid (PubChem CID 174444791) has the molecular formula C16H22O7 and a molecular weight of 326.34 g/mol. Its IUPAC name is (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
PubChem CID174444791
Molecular FormulaC16H22O7
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H22O7/c1-3-5-6-12(4-2)11-22-14(19)9-10-16(21)23-15(20)8-7-13(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b8-7-,10-9-
InChIKeyBCECMCFOMXUYDZ-QRLRYFCNSA-N
XLogP2.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 159097457
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
acetic acid;2-ethylhexyl acetate
CID 159619780
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid (CID 174444791) is (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid is CCCCC(CC)COC(=O)/C=C\C(=O)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is BCECMCFOMXUYDZ-QRLRYFCNSA-N. The full InChI is InChI=1S/C16H22O7/c1-3-5-6-12(4-2)11-22-14(19)9-10-16(21)23-15(20)8-7-13(17)18/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b8-7-,10-9-.
What are the key properties of (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid?
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 326.34 g/mol, XLogP of 2.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 174444791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).