2-(2-aminoethyl)hept-6-enoic acid

C9H17NO2 — CID 104681057

IUPAC2-(2-aminoethyl)hept-6-enoic acid
SMILESC=CCCCC(CCN)C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-3-4-5-8(6-7-10)9(11)12/h2,8H,1,3-7,10H2,(H,11,12)
InChIKeyXLOOGJAOMPKUIY-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.39
Rot. Bonds7

About 2-(2-aminoethyl)hept-6-enoic acid

2-(2-aminoethyl)hept-6-enoic acid (PubChem CID 104681057) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(2-aminoethyl)hept-6-enoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)hept-6-enoic acid
PubChem CID104681057
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(2-aminoethyl)hept-6-enoic acid
SMILESC=CCCCC(CCN)C(=O)O
InChIInChI=1S/C9H17NO2/c1-2-3-4-5-8(6-7-10)9(11)12/h2,8H,1,3-7,10H2,(H,11,12)
InChIKeyXLOOGJAOMPKUIY-UHFFFAOYSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
2-pentyldec-9-enoic acid
CID 175975601
2-oct-7-enylpentanedioic acid
CID 45359271
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-prop-2-enyldodec-11-enoic acid
CID 88827199
2-prop-2-enyldec-9-enoic acid
CID 90413259
sodium;2-hex-5-enylhexanedioic acid;hydride
CID 175176644
(2S)-2-amino-4-dec-9-enylpentanedioic acid
CID 18396854
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
2-(2-aminoethyl)nonanoic acid
CID 104680899
2-(2-aminoethyl)octadecanoic acid
CID 54025424
2-but-3-enyldecanoic acid;sulfane
CID 174631215

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)hept-6-enoic acid?
The IUPAC name of 2-(2-aminoethyl)hept-6-enoic acid (CID 104681057) is 2-(2-aminoethyl)hept-6-enoic acid.
What is the SMILES notation for 2-(2-aminoethyl)hept-6-enoic acid?
The canonical SMILES for 2-(2-aminoethyl)hept-6-enoic acid is C=CCCCC(CCN)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)hept-6-enoic acid?
The InChIKey is XLOOGJAOMPKUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-4-5-8(6-7-10)9(11)12/h2,8H,1,3-7,10H2,(H,11,12).
What are the key properties of 2-(2-aminoethyl)hept-6-enoic acid?
2-(2-aminoethyl)hept-6-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)hept-6-enoic acid is sourced from PubChem (CID 104681057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).