(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid

C24H40N2O3 — CID 163625846

IUPAC(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid
SMILESCC/C(C)=C1/NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C24H40N2O3/c1-5-19(3)23-21(13-11-17-25-23)16-15-18(2)12-9-7-6-8-10-14-22(24(28)29)26-20(4)27/h15-16,22,25H,5-14,17H2,1-4H3,(H,26,27)(H,28,29)/b18-15+,21-16-,23-19+
InChIKeyHRYAMWBEKXSYAT-VCDRNTSHSA-N
MW404.60 g/mol
LogP5.25
Rot. Bonds12

About (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid

(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid (PubChem CID 163625846) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid.

Molecular Properties

Compound Name(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid
PubChem CID163625846
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid
SMILESCC/C(C)=C1/NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C24H40N2O3/c1-5-19(3)23-21(13-11-17-25-23)16-15-18(2)12-9-7-6-8-10-14-22(24(28)29)26-20(4)27/h15-16,22,25H,5-14,17H2,1-4H3,(H,26,27)(H,28,29)/b18-15+,21-16-,23-19+
InChIKeyHRYAMWBEKXSYAT-VCDRNTSHSA-N
XLogP5.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid?
The IUPAC name of (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid (CID 163625846) is (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid.
What is the SMILES notation for (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid?
The canonical SMILES for (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid is CC/C(C)=C1/NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O.
What is the InChIKey of (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid?
The InChIKey is HRYAMWBEKXSYAT-VCDRNTSHSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-5-19(3)23-21(13-11-17-25-23)16-15-18(2)12-9-7-6-8-10-14-22(24(28)29)26-20(4)27/h15-16,22,25H,5-14,17H2,1-4H3,(H,26,27)(H,28,29)/b18-15+,21-16-,23-19+.
What are the key properties of (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid?
(E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid has a molecular weight of 404.60 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12Z)-2-acetamido-12-[(2E)-2-butan-2-ylidenepiperidin-3-ylidene]-10-methyldodec-10-enoic acid is sourced from PubChem (CID 163625846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).