(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

C16H18O9 — CID 88661262

IUPAC(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESCC=CCC(OC(=O)/C(C)=C\C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C16H18O9/c1-4-5-6-11(24-14(21)9(2)7-12(17)18)16(23)25-15(22)10(3)8-13(19)20/h4-5,7-8,11H,6H2,1-3H3,(H,17,18)(H,19,20)/b5-4?,9-7-,10-8-
InChIKeyOZFCSEBDRDCAAJ-IRBDDICYSA-N
MW354.31 g/mol
LogP1.00
Rot. Bonds8

About (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid

(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (PubChem CID 88661262) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
PubChem CID88661262
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
SMILESCC=CCC(OC(=O)/C(C)=C\C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C16H18O9/c1-4-5-6-11(24-14(21)9(2)7-12(17)18)16(23)25-15(22)10(3)8-13(19)20/h4-5,7-8,11H,6H2,1-3H3,(H,17,18)(H,19,20)/b5-4?,9-7-,10-8-
InChIKeyOZFCSEBDRDCAAJ-IRBDDICYSA-N
XLogP1.00
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid (CID 88661262) is (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is CC=CCC(OC(=O)/C(C)=C\C(=O)O)C(=O)OC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is OZFCSEBDRDCAAJ-IRBDDICYSA-N. The full InChI is InChI=1S/C16H18O9/c1-4-5-6-11(24-14(21)9(2)7-12(17)18)16(23)25-15(22)10(3)8-13(19)20/h4-5,7-8,11H,6H2,1-3H3,(H,17,18)(H,19,20)/b5-4?,9-7-,10-8-.
What are the key properties of (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 354.31 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 88661262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).