pentyl 3-hexyliminobutanoate

C15H29NO2 — CID 19796805

IUPACpentyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCCCCC
InChIInChI=1S/C15H29NO2/c1-4-6-8-9-11-16-14(3)13-15(17)18-12-10-7-5-2/h4-13H2,1-3H3/b16-14+
InChIKeyIYZKPGJMMGTLAE-JQIJEIRASA-N
MW255.40 g/mol
LogP4.15
Rot. Bonds11

About pentyl 3-hexyliminobutanoate

pentyl 3-hexyliminobutanoate (PubChem CID 19796805) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is pentyl 3-hexyliminobutanoate.

Molecular Properties

Compound Namepentyl 3-hexyliminobutanoate
PubChem CID19796805
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namepentyl 3-hexyliminobutanoate
SMILESCCCCCC/N=C(\C)CC(=O)OCCCCC
InChIInChI=1S/C15H29NO2/c1-4-6-8-9-11-16-14(3)13-15(17)18-12-10-7-5-2/h4-13H2,1-3H3/b16-14+
InChIKeyIYZKPGJMMGTLAE-JQIJEIRASA-N
XLogP4.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.15
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 pentyl 3-hexyliminobutanoate?
The IUPAC name of pentyl 3-hexyliminobutanoate (CID 19796805) is pentyl 3-hexyliminobutanoate.
What is the SMILES notation for pentyl 3-hexyliminobutanoate?
The canonical SMILES for pentyl 3-hexyliminobutanoate is CCCCCC/N=C(\C)CC(=O)OCCCCC.
What is the InChIKey of pentyl 3-hexyliminobutanoate?
The InChIKey is IYZKPGJMMGTLAE-JQIJEIRASA-N. The full InChI is InChI=1S/C15H29NO2/c1-4-6-8-9-11-16-14(3)13-15(17)18-12-10-7-5-2/h4-13H2,1-3H3/b16-14+.
What are the key properties of pentyl 3-hexyliminobutanoate?
pentyl 3-hexyliminobutanoate has a molecular weight of 255.40 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-hexyliminobutanoate is sourced from PubChem (CID 19796805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).