dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate

C15H18N2O6 — CID 167062273

IUPACdimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1c(C)cccc1OC)C(=O)OC
InChIInChI=1S/C15H18N2O6/c1-9-6-5-7-11(21-2)13(9)16-17-14(15(20)23-4)10(18)8-12(19)22-3/h5-7,18H,8H2,1-4H3/b14-10+,17-16+
InChIKeyPBUVZFZECKKTCG-ZSSTZYNTSA-N
MW322.32 g/mol
LogP2.59
Rot. Bonds6

About dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate

dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate (PubChem CID 167062273) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
PubChem CID167062273
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namedimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate
SMILESCOC(=O)C/C(O)=C(\N=N\c1c(C)cccc1OC)C(=O)OC
InChIInChI=1S/C15H18N2O6/c1-9-6-5-7-11(21-2)13(9)16-17-14(15(20)23-4)10(18)8-12(19)22-3/h5-7,18H,8H2,1-4H3/b14-10+,17-16+
InChIKeyPBUVZFZECKKTCG-ZSSTZYNTSA-N
XLogP2.59
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate?
The IUPAC name of dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate (CID 167062273) is dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate.
What is the SMILES notation for dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate?
The canonical SMILES for dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate is COC(=O)C/C(O)=C(\N=N\c1c(C)cccc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate?
The InChIKey is PBUVZFZECKKTCG-ZSSTZYNTSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9-6-5-7-11(21-2)13(9)16-17-14(15(20)23-4)10(18)8-12(19)22-3/h5-7,18H,8H2,1-4H3/b14-10+,17-16+.
What are the key properties of dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate?
dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate has a molecular weight of 322.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3-hydroxy-2-[(2-methoxy-6-methylphenyl)diazenyl]pent-2-enedioate is sourced from PubChem (CID 167062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).