methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate

C20H34N2O3 — CID 23948178

IUPACmethyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H34N2O3/c1-16-10-9-14-20(2,3)17(16)13-15-21-22-18(23)11-7-5-6-8-12-19(24)25-4/h15H,5-14H2,1-4H3,(H,22,23)/b21-15+
InChIKeyJUSREQIWHAPVII-RCCKNPSSSA-N
MW350.50 g/mol
LogP4.52
Rot. Bonds10

About methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate

methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate (PubChem CID 23948178) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate
PubChem CID23948178
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Namemethyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H34N2O3/c1-16-10-9-14-20(2,3)17(16)13-15-21-22-18(23)11-7-5-6-8-12-19(24)25-4/h15H,5-14H2,1-4H3,(H,22,23)/b21-15+
InChIKeyJUSREQIWHAPVII-RCCKNPSSSA-N
XLogP4.52
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate?
The IUPAC name of methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate (CID 23948178) is methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate.
What is the SMILES notation for methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate?
The canonical SMILES for methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate is COC(=O)CCCCCCC(=O)N/N=C/CC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate?
The InChIKey is JUSREQIWHAPVII-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-16-10-9-14-20(2,3)17(16)13-15-21-22-18(23)11-7-5-6-8-12-19(24)25-4/h15H,5-14H2,1-4H3,(H,22,23)/b21-15+.
What are the key properties of methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate?
methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate has a molecular weight of 350.50 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-[(2E)-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylidene]hydrazinyl]octanoate is sourced from PubChem (CID 23948178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).