dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate

C31H51NO3 — CID 88729158

IUPACdec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate
SMILESCCCCCCCC=CCOC(=O)C(CCCCCCCCCc1cccc(CC(C)C)c1)=NO
InChIInChI=1S/C31H51NO3/c1-4-5-6-7-8-12-15-18-24-35-31(33)30(32-34)23-17-14-11-9-10-13-16-20-28-21-19-22-29(26-28)25-27(2)3/h15,18-19,21-22,26-27,34H,4-14,16-17,20,23-25H2,1-3H3
InChIKeyZONHYGIYHDIRMO-UHFFFAOYSA-N
MW485.75 g/mol
LogP8.84
Rot. Bonds21

About dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate

dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate (PubChem CID 88729158) has the molecular formula C31H51NO3 and a molecular weight of 485.75 g/mol. Its IUPAC name is dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate.

Molecular Properties

Compound Namedec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate
PubChem CID88729158
Molecular FormulaC31H51NO3
Molecular Weight485.75 g/mol
Exact Mass485.39
IUPAC Namedec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate
SMILESCCCCCCCC=CCOC(=O)C(CCCCCCCCCc1cccc(CC(C)C)c1)=NO
InChIInChI=1S/C31H51NO3/c1-4-5-6-7-8-12-15-18-24-35-31(33)30(32-34)23-17-14-11-9-10-13-16-20-28-21-19-22-29(26-28)25-27(2)3/h15,18-19,21-22,26-27,34H,4-14,16-17,20,23-25H2,1-3H3
InChIKeyZONHYGIYHDIRMO-UHFFFAOYSA-N
XLogP8.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 58.84
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': '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 dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate?
The IUPAC name of dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate (CID 88729158) is dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate.
What is the SMILES notation for dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate?
The canonical SMILES for dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate is CCCCCCCC=CCOC(=O)C(CCCCCCCCCc1cccc(CC(C)C)c1)=NO.
What is the InChIKey of dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate?
The InChIKey is ZONHYGIYHDIRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO3/c1-4-5-6-7-8-12-15-18-24-35-31(33)30(32-34)23-17-14-11-9-10-13-16-20-28-21-19-22-29(26-28)25-27(2)3/h15,18-19,21-22,26-27,34H,4-14,16-17,20,23-25H2,1-3H3.
What are the key properties of dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate?
dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate has a molecular weight of 485.75 g/mol, XLogP of 8.84, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-enyl 2-hydroxyimino-11-[3-(2-methylpropyl)phenyl]undecanoate is sourced from PubChem (CID 88729158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).