(2E)-7-amino-2-ethylideneheptanoic acid

C9H17NO2 — CID 172696017

IUPAC(2E)-7-amino-2-ethylideneheptanoic acid
SMILESC/C=C(\CCCCCN)C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2H,3-7,10H2,1H3,(H,11,12)/b8-2+
InChIKeyCIGDTHXBAXDBIY-KRXBUXKQSA-N
MW171.24 g/mol
LogP1.54
Rot. Bonds6

About (2E)-7-amino-2-ethylideneheptanoic acid

(2E)-7-amino-2-ethylideneheptanoic acid (PubChem CID 172696017) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2E)-7-amino-2-ethylideneheptanoic acid.

Molecular Properties

Compound Name(2E)-7-amino-2-ethylideneheptanoic acid
PubChem CID172696017
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2E)-7-amino-2-ethylideneheptanoic acid
SMILESC/C=C(\CCCCCN)C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2H,3-7,10H2,1H3,(H,11,12)/b8-2+
InChIKeyCIGDTHXBAXDBIY-KRXBUXKQSA-N
XLogP1.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-ethylideneicosanoic acid
CID 130276561
11-aminoundecanoic acid;ethane
CID 144914161
8-amino-2-oxooctanoic acid
CID 87379118
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981
16-aminohexadecanamide
CID 86033165

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-ethylideneheptanoic acid?
The IUPAC name of (2E)-7-amino-2-ethylideneheptanoic acid (CID 172696017) is (2E)-7-amino-2-ethylideneheptanoic acid.
What is the SMILES notation for (2E)-7-amino-2-ethylideneheptanoic acid?
The canonical SMILES for (2E)-7-amino-2-ethylideneheptanoic acid is C/C=C(\CCCCCN)C(=O)O.
What is the InChIKey of (2E)-7-amino-2-ethylideneheptanoic acid?
The InChIKey is CIGDTHXBAXDBIY-KRXBUXKQSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-8(9(11)12)6-4-3-5-7-10/h2H,3-7,10H2,1H3,(H,11,12)/b8-2+.
What are the key properties of (2E)-7-amino-2-ethylideneheptanoic acid?
(2E)-7-amino-2-ethylideneheptanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-ethylideneheptanoic acid is sourced from PubChem (CID 172696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).