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

C14H27NO2 — CID 146535006

IUPACethyl 6-(4-methylpentan-2-ylideneamino)hexanoate
SMILESCCOC(=O)CCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C14H27NO2/c1-5-17-14(16)9-7-6-8-10-15-13(4)11-12(2)3/h12H,5-11H2,1-4H3/b15-13+
InChIKeyIHVCRJVIPOVJSY-FYWRMAATSA-N
MW241.37 g/mol
LogP3.62
Rot. Bonds9

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

ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate (PubChem CID 146535006) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-methylpentan-2-ylideneamino)hexanoate
PubChem CID146535006
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nameethyl 6-(4-methylpentan-2-ylideneamino)hexanoate
SMILESCCOC(=O)CCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C14H27NO2/c1-5-17-14(16)9-7-6-8-10-15-13(4)11-12(2)3/h12H,5-11H2,1-4H3/b15-13+
InChIKeyIHVCRJVIPOVJSY-FYWRMAATSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.62
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 ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The IUPAC name of ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate (CID 146535006) is ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate.
What is the SMILES notation for ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The canonical SMILES for ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate is CCOC(=O)CCCCC/N=C(\C)CC(C)C.
What is the InChIKey of ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
The InChIKey is IHVCRJVIPOVJSY-FYWRMAATSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-17-14(16)9-7-6-8-10-15-13(4)11-12(2)3/h12H,5-11H2,1-4H3/b15-13+.
What are the key properties of ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate?
ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate has a molecular weight of 241.37 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate is sourced from PubChem (CID 146535006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).