(3-methyl-4-octyliminopentan-2-yl) pentanoate

C19H37NO2 — CID 175448965

IUPAC(3-methyl-4-octyliminopentan-2-yl) pentanoate
SMILESCCCCCCCC/N=C(\C)C(C)C(C)OC(=O)CCCC
InChIInChI=1S/C19H37NO2/c1-6-8-10-11-12-13-15-20-17(4)16(3)18(5)22-19(21)14-9-7-2/h16,18H,6-15H2,1-5H3/b20-17+
InChIKeyKFEIZRXWJMKTEC-LVZFUZTISA-N
MW311.51 g/mol
LogP5.57
Rot. Bonds13

About (3-methyl-4-octyliminopentan-2-yl) pentanoate

(3-methyl-4-octyliminopentan-2-yl) pentanoate (PubChem CID 175448965) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is (3-methyl-4-octyliminopentan-2-yl) pentanoate.

Molecular Properties

Compound Name(3-methyl-4-octyliminopentan-2-yl) pentanoate
PubChem CID175448965
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name(3-methyl-4-octyliminopentan-2-yl) pentanoate
SMILESCCCCCCCC/N=C(\C)C(C)C(C)OC(=O)CCCC
InChIInChI=1S/C19H37NO2/c1-6-8-10-11-12-13-15-20-17(4)16(3)18(5)22-19(21)14-9-7-2/h16,18H,6-15H2,1-5H3/b20-17+
InChIKeyKFEIZRXWJMKTEC-LVZFUZTISA-N
XLogP5.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-octyliminopentan-2-yl) pentanoate?
The IUPAC name of (3-methyl-4-octyliminopentan-2-yl) pentanoate (CID 175448965) is (3-methyl-4-octyliminopentan-2-yl) pentanoate.
What is the SMILES notation for (3-methyl-4-octyliminopentan-2-yl) pentanoate?
The canonical SMILES for (3-methyl-4-octyliminopentan-2-yl) pentanoate is CCCCCCCC/N=C(\C)C(C)C(C)OC(=O)CCCC.
What is the InChIKey of (3-methyl-4-octyliminopentan-2-yl) pentanoate?
The InChIKey is KFEIZRXWJMKTEC-LVZFUZTISA-N. The full InChI is InChI=1S/C19H37NO2/c1-6-8-10-11-12-13-15-20-17(4)16(3)18(5)22-19(21)14-9-7-2/h16,18H,6-15H2,1-5H3/b20-17+.
What are the key properties of (3-methyl-4-octyliminopentan-2-yl) pentanoate?
(3-methyl-4-octyliminopentan-2-yl) pentanoate has a molecular weight of 311.51 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-octyliminopentan-2-yl) pentanoate is sourced from PubChem (CID 175448965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).