2-(ethylideneamino)-5-methylhexanoic acid

C9H17NO2 — CID 101471058

IUPAC2-(ethylideneamino)-5-methylhexanoic acid
SMILESC/C=N/C(CCC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-10-8(9(11)12)6-5-7(2)3/h4,7-8H,5-6H2,1-3H3,(H,11,12)/b10-4+
InChIKeyAVQIIKXAGSVNHU-ONNFQVAWSA-N
MW171.24 g/mol
LogP1.97
Rot. Bonds5

About 2-(ethylideneamino)-5-methylhexanoic acid

2-(ethylideneamino)-5-methylhexanoic acid (PubChem CID 101471058) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(ethylideneamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(ethylideneamino)-5-methylhexanoic acid
PubChem CID101471058
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(ethylideneamino)-5-methylhexanoic acid
SMILESC/C=N/C(CCC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-4-10-8(9(11)12)6-5-7(2)3/h4,7-8H,5-6H2,1-3H3,(H,11,12)/b10-4+
InChIKeyAVQIIKXAGSVNHU-ONNFQVAWSA-N
XLogP1.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-(undecylideneamino)pentanoic acid
CID 87991654
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
4-Amyl-1-pyrroline-2-carboxylic acid
CID 24971830
(2S)-2-amino-6-(2-aminoethylideneamino)-2-methylhexanoic acid
CID 53844906
(2S)-6-amino-2-(2-aminoethylideneamino)-2-methylhexanoic acid
CID 54573104
2-Isocyanato-3-methylhexanoic acid
CID 57123669
2-(Ethylideneamino)-4-methylpentanoic acid
CID 87797050
(2S,3S)-2-isocyanato-3-methylhexanoic acid
CID 88228330
2-(Propan-2-yliminomethyl)hexanedioic acid
CID 91052014
2-methyl-4,5-dihydro-3H-pyridine-2-carboxylic acid
CID 141211416
2-Cyclohexyl-2-(ethylideneamino)acetic acid
CID 143195148
(3R)-5-methyl-3-(methyliminomethyl)hexanoic acid
CID 144277695

Frequently Asked Questions

What is the IUPAC name of 2-(ethylideneamino)-5-methylhexanoic acid?
The IUPAC name of 2-(ethylideneamino)-5-methylhexanoic acid (CID 101471058) is 2-(ethylideneamino)-5-methylhexanoic acid.
What is the SMILES notation for 2-(ethylideneamino)-5-methylhexanoic acid?
The canonical SMILES for 2-(ethylideneamino)-5-methylhexanoic acid is C/C=N/C(CCC(C)C)C(=O)O.
What is the InChIKey of 2-(ethylideneamino)-5-methylhexanoic acid?
The InChIKey is AVQIIKXAGSVNHU-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-10-8(9(11)12)6-5-7(2)3/h4,7-8H,5-6H2,1-3H3,(H,11,12)/b10-4+.
What are the key properties of 2-(ethylideneamino)-5-methylhexanoic acid?
2-(ethylideneamino)-5-methylhexanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylideneamino)-5-methylhexanoic acid is sourced from PubChem (CID 101471058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).