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

C21H32N2O5 — CID 25193478

IUPACmethyl (Z)-2-[[2-[(2E,4E)-dodeca-2,4-dien-2-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-methoxyprop-2-enoate
SMILESCCCCCCC/C=C/C=C(\C)C1=NC(C(=O)N/C(=C\OC)C(=O)OC)CO1
InChIInChI=1S/C21H32N2O5/c1-5-6-7-8-9-10-11-12-13-16(2)20-23-17(15-28-20)19(24)22-18(14-26-3)21(25)27-4/h11-14,17H,5-10,15H2,1-4H3,(H,22,24)/b12-11+,16-13+,18-14-
InChIKeyNWEYCVIXSIJEDC-CSMREIBKSA-N
MW392.50 g/mol
LogP3.42
Rot. Bonds12

About 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

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 (PubChem CID 25193478) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (Z)-2-[[2-[(2E,4E)-dodeca-2,4-dien-2-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-methoxyprop-2-enoate
PubChem CID25193478
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl (Z)-2-[[2-[(2E,4E)-dodeca-2,4-dien-2-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-methoxyprop-2-enoate
SMILESCCCCCCC/C=C/C=C(\C)C1=NC(C(=O)N/C(=C\OC)C(=O)OC)CO1
InChIInChI=1S/C21H32N2O5/c1-5-6-7-8-9-10-11-12-13-16(2)20-23-17(15-28-20)19(24)22-18(14-26-3)21(25)27-4/h11-14,17H,5-10,15H2,1-4H3,(H,22,24)/b12-11+,16-13+,18-14-
InChIKeyNWEYCVIXSIJEDC-CSMREIBKSA-N
XLogP3.42
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-2-[[2-[(2E,4E)-dodeca-2,4-dien-2-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl 3-methoxy-2-[2-(2-methyldodeca-2,4-dienoylamino)prop-2-enoylamino]prop-2-enoate
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CID 56971072
methyl 2-prop-1-enyltrideca-2,4-dienoate
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methyl 3-[(E)-pentadec-1-enyl]-2H-azirine-2-carboxylate
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methyl 2-methyloct-2-enoate
CID 71403822
potassium 2-hydroxyicosa-2,4-dienoate
CID 172807710
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
2-methyldodeca-2,4-dienamide
CID 168877598
(2E,4E)-2-methylpentadeca-2,4-dienamide
CID 169003282
2-methylpentadeca-2,4-dienamide
CID 168877600
(2E,4E)-2-methylheptacosa-2,4-dienamide
CID 169003266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC/C=C/C=C(\C)C1=NC(C(=O)N/C(=C\OC)C(=O)OC)CO1.
What is the InChIKey of 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?
The InChIKey is NWEYCVIXSIJEDC-CSMREIBKSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-5-6-7-8-9-10-11-12-13-16(2)20-23-17(15-28-20)19(24)22-18(14-26-3)21(25)27-4/h11-14,17H,5-10,15H2,1-4H3,(H,22,24)/b12-11+,16-13+,18-14-.
What are the key properties of 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?
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 has a molecular weight of 392.50 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25193478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).