methyl 2-(ethylideneamino)hexanoate

C9H17NO2 — CID 155749197

IUPACmethyl 2-(ethylideneamino)hexanoate
SMILESC/C=N/C(CCCC)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-6-7-8(10-5-2)9(11)12-3/h5,8H,4,6-7H2,1-3H3/b10-5+
InChIKeyRMZHWNZEBHYKFR-BJMVGYQFSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-(ethylideneamino)hexanoate

methyl 2-(ethylideneamino)hexanoate (PubChem CID 155749197) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(ethylideneamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(ethylideneamino)hexanoate
PubChem CID155749197
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(ethylideneamino)hexanoate
SMILESC/C=N/C(CCCC)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-6-7-8(10-5-2)9(11)12-3/h5,8H,4,6-7H2,1-3H3/b10-5+
InChIKeyRMZHWNZEBHYKFR-BJMVGYQFSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-isocyanatohexanoate
CID 22163534
(S)-Methyl 3-propyl-2H-azirine-2-carboxylate
CID 12141789
Methyl (2S)-3-propyl-2H-azirine-2-carboxylate
CID 15249128
ethyl (2S)-3-propyl-2H-azirine-2-carboxylate
CID 102445888
Methyl 2-(propan-2-ylideneamino)hexanoate
CID 11819747
Butyl 2-isocyanatohexanoate
CID 22163519
Methyl 2,3,4,5-tetrahydropyridine-2-carboxylate
CID 23118901
methyl 5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 45086615
Methyl 4-ethyl-2,3,4,5-tetrahydropyridine-2-carboxylate
CID 56978658
Tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate
CID 56987398
4-butyl-4H-1,3-oxazol-5-one
CID 57058800
ethyl 5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 57143400

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylideneamino)hexanoate?
The IUPAC name of methyl 2-(ethylideneamino)hexanoate (CID 155749197) is methyl 2-(ethylideneamino)hexanoate.
What is the SMILES notation for methyl 2-(ethylideneamino)hexanoate?
The canonical SMILES for methyl 2-(ethylideneamino)hexanoate is C/C=N/C(CCCC)C(=O)OC.
What is the InChIKey of methyl 2-(ethylideneamino)hexanoate?
The InChIKey is RMZHWNZEBHYKFR-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-7-8(10-5-2)9(11)12-3/h5,8H,4,6-7H2,1-3H3/b10-5+.
What are the key properties of methyl 2-(ethylideneamino)hexanoate?
methyl 2-(ethylideneamino)hexanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylideneamino)hexanoate is sourced from PubChem (CID 155749197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).