1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate

C18H25NO5 — CID 126495766

IUPAC1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C(C)C
InChIInChI=1S/C18H25NO5/c1-6-7-8-9-14(4)15(19-18(22)13(2)3)12-24-17(21)11-10-16(20)23-5/h6-11,13,15H,4,12H2,1-3,5H3,(H,19,22)/b7-6-,9-8-,11-10+/t15-/m1/s1
InChIKeyHVCMUDVMLKHRDB-NUZQTXNVSA-N
MW335.40 g/mol
LogP2.09
Rot. Bonds9

About 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate (PubChem CID 126495766) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate
PubChem CID126495766
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate
SMILESC=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C(C)C
InChIInChI=1S/C18H25NO5/c1-6-7-8-9-14(4)15(19-18(22)13(2)3)12-24-17(21)11-10-16(20)23-5/h6-11,13,15H,4,12H2,1-3,5H3,(H,19,22)/b7-6-,9-8-,11-10+/t15-/m1/s1
InChIKeyHVCMUDVMLKHRDB-NUZQTXNVSA-N
XLogP2.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
1-O-[(2S)-3-methyl-2-(2-methylpropanoylamino)butyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492353
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate
CID 123307387
methyl (2E,4E,8Z,10E,12E)-tetradeca-2,4,8,10,12-pentaenoate
CID 139599901
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
methyl 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-hydroxypropanoate
CID 43407051
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate (CID 126495766) is 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate is C=C(/C=C\C=C/C)[C@@H](COC(=O)/C=C/C(=O)OC)NC(=O)C(C)C.
What is the InChIKey of 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate?
The InChIKey is HVCMUDVMLKHRDB-NUZQTXNVSA-N. The full InChI is InChI=1S/C18H25NO5/c1-6-7-8-9-14(4)15(19-18(22)13(2)3)12-24-17(21)11-10-16(20)23-5/h6-11,13,15H,4,12H2,1-3,5H3,(H,19,22)/b7-6-,9-8-,11-10+/t15-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate has a molecular weight of 335.40 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2S,4Z,6Z)-3-methylidene-2-(2-methylpropanoylamino)octa-4,6-dienyl] (E)-but-2-enedioate is sourced from PubChem (CID 126495766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).