methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate

C8H13NO3 — CID 175930640

IUPACmethyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)OC)=N\O
InChIInChI=1S/C8H13NO3/c1-4-7(9-11)5-6(2)8(10)12-3/h5,11H,4H2,1-3H3/b6-5+,9-7+
InChIKeyUQAJBBCFGDNVQK-SBIWHPGTSA-N
MW171.20 g/mol
LogP1.35
Rot. Bonds3

About methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate

methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate (PubChem CID 175930640) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate
PubChem CID175930640
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)OC)=N\O
InChIInChI=1S/C8H13NO3/c1-4-7(9-11)5-6(2)8(10)12-3/h5,11H,4H2,1-3H3/b6-5+,9-7+
InChIKeyUQAJBBCFGDNVQK-SBIWHPGTSA-N
XLogP1.35
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.35
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate?
The IUPAC name of methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate (CID 175930640) is methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate.
What is the SMILES notation for methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate?
The canonical SMILES for methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate is CCC(/C=C(\C)C(=O)OC)=N\O.
What is the InChIKey of methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate?
The InChIKey is UQAJBBCFGDNVQK-SBIWHPGTSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-7(9-11)5-6(2)8(10)12-3/h5,11H,4H2,1-3H3/b6-5+,9-7+.
What are the key properties of methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate?
methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4E)-4-hydroxyimino-2-methylhex-2-enoate is sourced from PubChem (CID 175930640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).