ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate

C13H21NO3 — CID 144841821

IUPACethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate
SMILESC=C(C)/C(=C\C(\C=N\O)=C/C)C(=O)OC.CC
InChIInChI=1S/C11H15NO3.C2H6/c1-5-9(7-12-14)6-10(8(2)3)11(13)15-4;1-2/h5-7,14H,2H2,1,3-4H3;1-2H3/b9-5-,10-6+,12-7+;
InChIKeyBKJMGWKYCRWMKZ-VJJKSXPYSA-N
MW239.31 g/mol
LogP3.09
Rot. Bonds4

About ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate

ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate (PubChem CID 144841821) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate
PubChem CID144841821
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate
SMILESC=C(C)/C(=C\C(\C=N\O)=C/C)C(=O)OC.CC
InChIInChI=1S/C11H15NO3.C2H6/c1-5-9(7-12-14)6-10(8(2)3)11(13)15-4;1-2/h5-7,14H,2H2,1,3-4H3;1-2H3/b9-5-,10-6+,12-7+;
InChIKeyBKJMGWKYCRWMKZ-VJJKSXPYSA-N
XLogP3.09
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 121332885
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate?
The IUPAC name of ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate (CID 144841821) is ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate.
What is the SMILES notation for ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate?
The canonical SMILES for ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate is C=C(C)/C(=C\C(\C=N\O)=C/C)C(=O)OC.CC.
What is the InChIKey of ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate?
The InChIKey is BKJMGWKYCRWMKZ-VJJKSXPYSA-N. The full InChI is InChI=1S/C11H15NO3.C2H6/c1-5-9(7-12-14)6-10(8(2)3)11(13)15-4;1-2/h5-7,14H,2H2,1,3-4H3;1-2H3/b9-5-,10-6+,12-7+;.
What are the key properties of ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate?
ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate has a molecular weight of 239.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E,4E)-4-[(E)-hydroxyiminomethyl]-2-prop-1-en-2-ylhexa-2,4-dienoate is sourced from PubChem (CID 144841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).