(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid

C14H24N2O2 — CID 142199498

IUPAC(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid
SMILESCC/C=C(\C=C/C(C)CN1CCNCC1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-3-4-13(14(17)18)6-5-12(2)11-16-9-7-15-8-10-16/h4-6,12,15H,3,7-11H2,1-2H3,(H,17,18)/b6-5-,13-4+
InChIKeySZSKKZMOHVJXEC-BDNXDWBHSA-N
MW252.36 g/mol
LogP1.50
Rot. Bonds6

About (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid

(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid (PubChem CID 142199498) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid.

Molecular Properties

Compound Name(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid
PubChem CID142199498
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid
SMILESCC/C=C(\C=C/C(C)CN1CCNCC1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-3-4-13(14(17)18)6-5-12(2)11-16-9-7-15-8-10-16/h4-6,12,15H,3,7-11H2,1-2H3,(H,17,18)/b6-5-,13-4+
InChIKeySZSKKZMOHVJXEC-BDNXDWBHSA-N
XLogP1.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid?
The IUPAC name of (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid (CID 142199498) is (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid.
What is the SMILES notation for (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid?
The canonical SMILES for (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid is CC/C=C(\C=C/C(C)CN1CCNCC1)C(=O)O.
What is the InChIKey of (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid?
The InChIKey is SZSKKZMOHVJXEC-BDNXDWBHSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-4-13(14(17)18)6-5-12(2)11-16-9-7-15-8-10-16/h4-6,12,15H,3,7-11H2,1-2H3,(H,17,18)/b6-5-,13-4+.
What are the key properties of (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid?
(Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid has a molecular weight of 252.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-methyl-6-piperazin-1-yl-2-propylidenehex-3-enoic acid is sourced from PubChem (CID 142199498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).