butyl 6-(4-methylpentan-2-ylideneamino)hexanoate

C16H31NO2 — CID 146535008

IUPACbutyl 6-(4-methylpentan-2-ylideneamino)hexanoate
SMILESCCCCOC(=O)CCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-12-19-16(18)10-8-7-9-11-17-15(4)13-14(2)3/h14H,5-13H2,1-4H3/b17-15+
InChIKeyYGDIFGLKMVDZCI-BMRADRMJSA-N
MW269.43 g/mol
LogP4.40
Rot. Bonds11

About butyl 6-(4-methylpentan-2-ylideneamino)hexanoate

butyl 6-(4-methylpentan-2-ylideneamino)hexanoate (PubChem CID 146535008) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is butyl 6-(4-methylpentan-2-ylideneamino)hexanoate.

Molecular Properties

Compound Namebutyl 6-(4-methylpentan-2-ylideneamino)hexanoate
PubChem CID146535008
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namebutyl 6-(4-methylpentan-2-ylideneamino)hexanoate
SMILESCCCCOC(=O)CCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-12-19-16(18)10-8-7-9-11-17-15(4)13-14(2)3/h14H,5-13H2,1-4H3/b17-15+
InChIKeyYGDIFGLKMVDZCI-BMRADRMJSA-N
XLogP4.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.40
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'}

Analyze butyl 6-(4-methylpentan-2-ylideneamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The IUPAC name of butyl 6-(4-methylpentan-2-ylideneamino)hexanoate (CID 146535008) is butyl 6-(4-methylpentan-2-ylideneamino)hexanoate.
What is the SMILES notation for butyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The canonical SMILES for butyl 6-(4-methylpentan-2-ylideneamino)hexanoate is CCCCOC(=O)CCCCC/N=C(\C)CC(C)C.
What is the InChIKey of butyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The InChIKey is YGDIFGLKMVDZCI-BMRADRMJSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-12-19-16(18)10-8-7-9-11-17-15(4)13-14(2)3/h14H,5-13H2,1-4H3/b17-15+.
What are the key properties of butyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
butyl 6-(4-methylpentan-2-ylideneamino)hexanoate has a molecular weight of 269.43 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(4-methylpentan-2-ylideneamino)hexanoate is sourced from PubChem (CID 146535008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).