dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate

C10H13NO5 — CID 122660918

IUPACdimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/C=C\C=N\O)C(=O)OC
InChIInChI=1S/C10H13NO5/c1-7(9(12)15-2)8(10(13)16-3)5-4-6-11-14/h4-6,14H,1-3H3/b5-4-,8-7-,11-6+
InChIKeyDAYUKIBESMRLGI-NWSIQZGGSA-N
MW227.22 g/mol
LogP0.67
Rot. Bonds4

About dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate

dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate (PubChem CID 122660918) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate
PubChem CID122660918
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namedimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/C=C\C=N\O)C(=O)OC
InChIInChI=1S/C10H13NO5/c1-7(9(12)15-2)8(10(13)16-3)5-4-6-11-14/h4-6,14H,1-3H3/b5-4-,8-7-,11-6+
InChIKeyDAYUKIBESMRLGI-NWSIQZGGSA-N
XLogP0.67
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate (CID 122660918) is dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate is COC(=O)/C(C)=C(/C=C\C=N\O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate?
The InChIKey is DAYUKIBESMRLGI-NWSIQZGGSA-N. The full InChI is InChI=1S/C10H13NO5/c1-7(9(12)15-2)8(10(13)16-3)5-4-6-11-14/h4-6,14H,1-3H3/b5-4-,8-7-,11-6+.
What are the key properties of dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate?
dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate has a molecular weight of 227.22 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(Z,3E)-3-hydroxyiminoprop-1-enyl]-3-methylbut-2-enedioate is sourced from PubChem (CID 122660918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).