(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid

C21H34N2O3 — CID 163998855

IUPAC(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid
SMILESC=C1NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C21H34N2O3/c1-16(13-14-19-11-9-15-22-17(19)2)10-7-5-4-6-8-12-20(21(25)26)23-18(3)24/h13-14,20,22H,2,4-12,15H2,1,3H3,(H,23,24)(H,25,26)/b16-13+,19-14-
InChIKeyUHDCEVJRSXFKJZ-WXEMXXEISA-N
MW362.51 g/mol
LogP4.08
Rot. Bonds11

About (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid

(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid (PubChem CID 163998855) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid.

Molecular Properties

Compound Name(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid
PubChem CID163998855
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid
SMILESC=C1NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C21H34N2O3/c1-16(13-14-19-11-9-15-22-17(19)2)10-7-5-4-6-8-12-20(21(25)26)23-18(3)24/h13-14,20,22H,2,4-12,15H2,1,3H3,(H,23,24)(H,25,26)/b16-13+,19-14-
InChIKeyUHDCEVJRSXFKJZ-WXEMXXEISA-N
XLogP4.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid?
The IUPAC name of (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid (CID 163998855) is (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid.
What is the SMILES notation for (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid?
The canonical SMILES for (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid is C=C1NCCC/C1=C/C=C(\C)CCCCCCCC(NC(C)=O)C(=O)O.
What is the InChIKey of (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid?
The InChIKey is UHDCEVJRSXFKJZ-WXEMXXEISA-N. The full InChI is InChI=1S/C21H34N2O3/c1-16(13-14-19-11-9-15-22-17(19)2)10-7-5-4-6-8-12-20(21(25)26)23-18(3)24/h13-14,20,22H,2,4-12,15H2,1,3H3,(H,23,24)(H,25,26)/b16-13+,19-14-.
What are the key properties of (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid?
(E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12Z)-2-acetamido-10-methyl-12-(2-methylidenepiperidin-3-ylidene)dodec-10-enoic acid is sourced from PubChem (CID 163998855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).