(Z)-3-acetyl-2-hexylpent-2-enedioic acid

C13H20O5 — CID 169492163

IUPAC(Z)-3-acetyl-2-hexylpent-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)O)C(C)=O
InChIInChI=1S/C13H20O5/c1-3-4-5-6-7-10(13(17)18)11(9(2)14)8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b11-10-
InChIKeyZWHAVCKGZNEQOI-KHPPLWFESA-N
MW256.30 g/mol
LogP2.40
Rot. Bonds9

About (Z)-3-acetyl-2-hexylpent-2-enedioic acid

(Z)-3-acetyl-2-hexylpent-2-enedioic acid (PubChem CID 169492163) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (Z)-3-acetyl-2-hexylpent-2-enedioic acid.

Molecular Properties

Compound Name(Z)-3-acetyl-2-hexylpent-2-enedioic acid
PubChem CID169492163
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(Z)-3-acetyl-2-hexylpent-2-enedioic acid
SMILESCCCCCC/C(C(=O)O)=C(\CC(=O)O)C(C)=O
InChIInChI=1S/C13H20O5/c1-3-4-5-6-7-10(13(17)18)11(9(2)14)8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b11-10-
InChIKeyZWHAVCKGZNEQOI-KHPPLWFESA-N
XLogP2.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-acetyl-2-hexylpent-2-enedioic acid?
The IUPAC name of (Z)-3-acetyl-2-hexylpent-2-enedioic acid (CID 169492163) is (Z)-3-acetyl-2-hexylpent-2-enedioic acid.
What is the SMILES notation for (Z)-3-acetyl-2-hexylpent-2-enedioic acid?
The canonical SMILES for (Z)-3-acetyl-2-hexylpent-2-enedioic acid is CCCCCC/C(C(=O)O)=C(\CC(=O)O)C(C)=O.
What is the InChIKey of (Z)-3-acetyl-2-hexylpent-2-enedioic acid?
The InChIKey is ZWHAVCKGZNEQOI-KHPPLWFESA-N. The full InChI is InChI=1S/C13H20O5/c1-3-4-5-6-7-10(13(17)18)11(9(2)14)8-12(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)/b11-10-.
What are the key properties of (Z)-3-acetyl-2-hexylpent-2-enedioic acid?
(Z)-3-acetyl-2-hexylpent-2-enedioic acid has a molecular weight of 256.30 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetyl-2-hexylpent-2-enedioic acid is sourced from PubChem (CID 169492163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).