methyl 2-(hexylideneamino)acetate

C9H17NO2 — CID 141316298

IUPACmethyl 2-(hexylideneamino)acetate
SMILESCCCCC/C=N/CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-7-10-8-9(11)12-2/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyHECRXSBZSBWEFC-JXMROGBWSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-(hexylideneamino)acetate

methyl 2-(hexylideneamino)acetate (PubChem CID 141316298) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(hexylideneamino)acetate.

Molecular Properties

Compound Namemethyl 2-(hexylideneamino)acetate
PubChem CID141316298
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(hexylideneamino)acetate
SMILESCCCCC/C=N/CC(=O)OC
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-7-10-8-9(11)12-2/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyHECRXSBZSBWEFC-JXMROGBWSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
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 methyl 2-(hexylideneamino)acetate?
The IUPAC name of methyl 2-(hexylideneamino)acetate (CID 141316298) is methyl 2-(hexylideneamino)acetate.
What is the SMILES notation for methyl 2-(hexylideneamino)acetate?
The canonical SMILES for methyl 2-(hexylideneamino)acetate is CCCCC/C=N/CC(=O)OC.
What is the InChIKey of methyl 2-(hexylideneamino)acetate?
The InChIKey is HECRXSBZSBWEFC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-6-7-10-8-9(11)12-2/h7H,3-6,8H2,1-2H3/b10-7+.
What are the key properties of methyl 2-(hexylideneamino)acetate?
methyl 2-(hexylideneamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hexylideneamino)acetate is sourced from PubChem (CID 141316298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).