(Z)-3-acetyl-5-methylhex-2-enedioic acid

C9H12O5 — CID 88891503

IUPAC(Z)-3-acetyl-5-methylhex-2-enedioic acid
SMILESCC(=O)/C(=C\C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C9H12O5/c1-5(9(13)14)3-7(6(2)10)4-8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14)/b7-4-
InChIKeyNIMNGZNSTREANJ-DAXSKMNVSA-N
MW200.19 g/mol
LogP0.70
Rot. Bonds5

About (Z)-3-acetyl-5-methylhex-2-enedioic acid

(Z)-3-acetyl-5-methylhex-2-enedioic acid (PubChem CID 88891503) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (Z)-3-acetyl-5-methylhex-2-enedioic acid.

Molecular Properties

Compound Name(Z)-3-acetyl-5-methylhex-2-enedioic acid
PubChem CID88891503
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(Z)-3-acetyl-5-methylhex-2-enedioic acid
SMILESCC(=O)/C(=C\C(=O)O)CC(C)C(=O)O
InChIInChI=1S/C9H12O5/c1-5(9(13)14)3-7(6(2)10)4-8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14)/b7-4-
InChIKeyNIMNGZNSTREANJ-DAXSKMNVSA-N
XLogP0.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-acetyl-5-methylhex-2-enedioic acid?
The IUPAC name of (Z)-3-acetyl-5-methylhex-2-enedioic acid (CID 88891503) is (Z)-3-acetyl-5-methylhex-2-enedioic acid.
What is the SMILES notation for (Z)-3-acetyl-5-methylhex-2-enedioic acid?
The canonical SMILES for (Z)-3-acetyl-5-methylhex-2-enedioic acid is CC(=O)/C(=C\C(=O)O)CC(C)C(=O)O.
What is the InChIKey of (Z)-3-acetyl-5-methylhex-2-enedioic acid?
The InChIKey is NIMNGZNSTREANJ-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(9(13)14)3-7(6(2)10)4-8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14)/b7-4-.
What are the key properties of (Z)-3-acetyl-5-methylhex-2-enedioic acid?
(Z)-3-acetyl-5-methylhex-2-enedioic acid has a molecular weight of 200.19 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetyl-5-methylhex-2-enedioic acid is sourced from PubChem (CID 88891503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).