methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate

C21H32N2O5 — CID 72777258

IUPACmethyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(C)=CC=CCCCCCCC)C(=O)NC(=COC)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)
InChIKeyWCQZHMYXJPCKJF-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.26
Rot. Bonds13

About methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate

methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate (PubChem CID 72777258) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate
PubChem CID72777258
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(C)=CC=CCCCCCCC)C(=O)NC(=COC)C(=O)OC
InChIInChI=1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25)
InChIKeyWCQZHMYXJPCKJF-UHFFFAOYSA-N
XLogP3.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[2-[[(2E,4Z)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]prop-2-enoate
CID 56971072
methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[2-[[(2E,4E)-2-methyldodeca-2,4-dienoyl]amino]prop-2-enoylamino]propanoate
CID 25193368
methyl (Z)-2-[[2-[(2E,4E)-dodeca-2,4-dien-2-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-methoxyprop-2-enoate
CID 25193478
methyl (Z)-2-methylideneoctadec-9-enoate
CID 88735590
(2E,4E)-2-methylheptacosa-2,4-dienamide
CID 169003266
(2E,4E)-2-methylpentadeca-2,4-dienamide
CID 169003282
2-methyldodeca-2,4-dienamide
CID 168877598
2-methylpentadeca-2,4-dienamide
CID 168877600
2-methyltrideca-2,4-dienamide
CID 154353968
methyl 2-prop-1-enyltrideca-2,4-dienoate
CID 175883901
2-methyl-N-tetracosa-1,3-dienylprop-2-enamide
CID 163255501
(2E,4E,6E,8E,10E,12E)-2-methyltricosa-2,4,6,8,10,12-hexaenamide
CID 169003273

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate (CID 72777258) is methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(C)=CC=CCCCCCCC)C(=O)NC(=COC)C(=O)OC.
What is the InChIKey of methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate?
The InChIKey is WCQZHMYXJPCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-6-7-8-9-10-11-12-13-14-16(2)19(24)22-17(3)20(25)23-18(15-27-4)21(26)28-5/h12-15H,3,6-11H2,1-2,4-5H3,(H,22,24)(H,23,25).
What are the key properties of methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate?
methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate has a molecular weight of 392.50 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 72777258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).