(2S)-2-aminohexanoic acid;hept-6-enoic acid

C13H25NO4 — CID 160706066

IUPAC(2S)-2-aminohexanoic acid;hept-6-enoic acid
SMILESC=CCCCCC(=O)O.CCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H12O2.C6H13NO2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5(7)6(8)9/h2H,1,3-6H2,(H,8,9);5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyRRGANAPJNUJUGZ-ZSCHJXSPSA-N
MW259.35 g/mol
LogP2.41
Rot. Bonds9

About (2S)-2-aminohexanoic acid;hept-6-enoic acid

(2S)-2-aminohexanoic acid;hept-6-enoic acid (PubChem CID 160706066) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S)-2-aminohexanoic acid;hept-6-enoic acid.

Molecular Properties

Compound Name(2S)-2-aminohexanoic acid;hept-6-enoic acid
PubChem CID160706066
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2S)-2-aminohexanoic acid;hept-6-enoic acid
SMILESC=CCCCCC(=O)O.CCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H12O2.C6H13NO2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5(7)6(8)9/h2H,1,3-6H2,(H,8,9);5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1
InChIKeyRRGANAPJNUJUGZ-ZSCHJXSPSA-N
XLogP2.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2S)-2-aminohexanoic acid;hex-5-en-1-ol
CID 160598375
2-aminopentanoic acid;pentanoic acid
CID 158644900
dec-1-ene;dec-9-enoic acid
CID 87497067
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
azane;bis(barium(2+));hydride;bis(octadecanoic acid);undec-10-enoic acid
CID 173307096
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
heptanal;undec-10-enoic acid
CID 118865645
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohexanoic acid;hept-6-enoic acid?
The IUPAC name of (2S)-2-aminohexanoic acid;hept-6-enoic acid (CID 160706066) is (2S)-2-aminohexanoic acid;hept-6-enoic acid.
What is the SMILES notation for (2S)-2-aminohexanoic acid;hept-6-enoic acid?
The canonical SMILES for (2S)-2-aminohexanoic acid;hept-6-enoic acid is C=CCCCCC(=O)O.CCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminohexanoic acid;hept-6-enoic acid?
The InChIKey is RRGANAPJNUJUGZ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C7H12O2.C6H13NO2/c1-2-3-4-5-6-7(8)9;1-2-3-4-5(7)6(8)9/h2H,1,3-6H2,(H,8,9);5H,2-4,7H2,1H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-aminohexanoic acid;hept-6-enoic acid?
(2S)-2-aminohexanoic acid;hept-6-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohexanoic acid;hept-6-enoic acid is sourced from PubChem (CID 160706066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).