ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate

C14H23NO4 — CID 54214648

IUPACethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1(C)CCCCCC1)C(C)=O
InChIInChI=1S/C14H23NO4/c1-4-18-13(17)12(11(2)16)15-19-14(3)9-7-5-6-8-10-14/h4-10H2,1-3H3
InChIKeyPYHQHNUAXQDLKO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate

ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate (PubChem CID 54214648) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate
PubChem CID54214648
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1(C)CCCCCC1)C(C)=O
InChIInChI=1S/C14H23NO4/c1-4-18-13(17)12(11(2)16)15-19-14(3)9-7-5-6-8-10-14/h4-10H2,1-3H3
InChIKeyPYHQHNUAXQDLKO-UHFFFAOYSA-N
XLogP2.62
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate (CID 54214648) is ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate is CCOC(=O)C(=NOC1(C)CCCCCC1)C(C)=O.
What is the InChIKey of ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate?
The InChIKey is PYHQHNUAXQDLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-18-13(17)12(11(2)16)15-19-14(3)9-7-5-6-8-10-14/h4-10H2,1-3H3.
What are the key properties of ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate?
ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate has a molecular weight of 269.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylcycloheptyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 54214648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).