propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate

C23H35NO2 — CID 142587164

IUPACpropan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate
SMILESC/C=C(\C=N\C)C(=C(\C=C/CC)C(/C)=C/CC)/C(=C\C)C(=O)OC(C)C
InChIInChI=1S/C23H35NO2/c1-9-13-15-21(18(7)14-10-2)22(19(11-3)16-24-8)20(12-4)23(25)26-17(5)6/h11-17H,9-10H2,1-8H3/b15-13-,18-14+,19-11+,20-12+,22-21-,24-16+
InChIKeyUSQWJXKMORGKRJ-BGFAQICLSA-N
MW357.54 g/mol
LogP6.15
Rot. Bonds9

About propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate

propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate (PubChem CID 142587164) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate
PubChem CID142587164
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Namepropan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate
SMILESC/C=C(\C=N\C)C(=C(\C=C/CC)C(/C)=C/CC)/C(=C\C)C(=O)OC(C)C
InChIInChI=1S/C23H35NO2/c1-9-13-15-21(18(7)14-10-2)22(19(11-3)16-24-8)20(12-4)23(25)26-17(5)6/h11-17H,9-10H2,1-8H3/b15-13-,18-14+,19-11+,20-12+,22-21-,24-16+
InChIKeyUSQWJXKMORGKRJ-BGFAQICLSA-N
XLogP6.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate with MolForge

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Related Compounds

propan-2-yl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133396
Pentan-3-yl cyclohepta[f]indole-5-carboxylate
CID 141129009
methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate
CID 143301130
ethane;methyl (4E,5E)-2-methyl-5-prop-2-enylidene-4-propylidenepyridine-3-carboxylate
CID 143393435
ethane;methyl (4E,5E)-5-ethylidene-4-prop-2-enylidenepyridine-3-carboxylate
CID 144503758
ethyl (2Z,5Z)-2-ethenyl-3-[(Z)-1-methyliminobut-2-en-2-yl]-4-propan-2-ylidenehepta-2,5-dienoate
CID 142587123
propyl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate
CID 142587155

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate?
The IUPAC name of propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate (CID 142587164) is propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate.
What is the SMILES notation for propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate?
The canonical SMILES for propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate is C/C=C(\C=N\C)C(=C(\C=C/CC)C(/C)=C/CC)/C(=C\C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate?
The InChIKey is USQWJXKMORGKRJ-BGFAQICLSA-N. The full InChI is InChI=1S/C23H35NO2/c1-9-13-15-21(18(7)14-10-2)22(19(11-3)16-24-8)20(12-4)23(25)26-17(5)6/h11-17H,9-10H2,1-8H3/b15-13-,18-14+,19-11+,20-12+,22-21-,24-16+.
What are the key properties of propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate?
propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate has a molecular weight of 357.54 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,3Z,5E)-4-[(Z)-but-1-enyl]-2-ethylidene-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]octa-3,5-dienoate is sourced from PubChem (CID 142587164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).