ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium

C20H33N2O3Y- — CID 166127159

IUPACethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium
SMILESC=C/[C-]=C(\C=C/C=C)C(=O)NC(C)CCC(=O)N(C)C=O.CC.CC.[Y]
InChIInChI=1S/C16H21N2O3.2C2H6.Y/c1-5-7-9-14(8-6-2)16(21)17-13(3)10-11-15(20)18(4)12-19;2*1-2;/h5-7,9,12-13H,1-2,10-11H2,3-4H3,(H,17,21);2*1-2H3;/q-1;;;/b9-7-;;;
InChIKeyKGDYQWROJPOONG-AXXLBGQXSA-N
MW438.40 g/mol
LogP3.59
Rot. Bonds9

About ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium

ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium (PubChem CID 166127159) has the molecular formula C20H33N2O3Y- and a molecular weight of 438.40 g/mol. Its IUPAC name is ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium.

Molecular Properties

Compound Nameethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium
PubChem CID166127159
Molecular FormulaC20H33N2O3Y-
Molecular Weight438.40 g/mol
Exact Mass438.16
IUPAC Nameethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium
SMILESC=C/[C-]=C(\C=C/C=C)C(=O)NC(C)CCC(=O)N(C)C=O.CC.CC.[Y]
InChIInChI=1S/C16H21N2O3.2C2H6.Y/c1-5-7-9-14(8-6-2)16(21)17-13(3)10-11-15(20)18(4)12-19;2*1-2;/h5-7,9,12-13H,1-2,10-11H2,3-4H3,(H,17,21);2*1-2H3;/q-1;;;/b9-7-;;;
InChIKeyKGDYQWROJPOONG-AXXLBGQXSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium?
The IUPAC name of ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium (CID 166127159) is ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium.
What is the SMILES notation for ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium?
The canonical SMILES for ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium is C=C/[C-]=C(\C=C/C=C)C(=O)NC(C)CCC(=O)N(C)C=O.CC.CC.[Y].
What is the InChIKey of ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium?
The InChIKey is KGDYQWROJPOONG-AXXLBGQXSA-N. The full InChI is InChI=1S/C16H21N2O3.2C2H6.Y/c1-5-7-9-14(8-6-2)16(21)17-13(3)10-11-15(20)18(4)12-19;2*1-2;/h5-7,9,12-13H,1-2,10-11H2,3-4H3,(H,17,21);2*1-2H3;/q-1;;;/b9-7-;;;.
What are the key properties of ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium?
ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium has a molecular weight of 438.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-[5-[formyl(methyl)amino]-5-oxopentan-2-yl]-2-prop-2-enylidenehexa-3,5-dienamide;yttrium is sourced from PubChem (CID 166127159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).