(2S)-2-aminohexanoic acid;hex-5-en-1-ol

C12H25NO3 — CID 160598375

IUPAC(2S)-2-aminohexanoic acid;hex-5-en-1-ol
SMILESC=CCCCCO.CCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C6H12O/c1-2-3-4-5(7)6(8)9;1-2-3-4-5-6-7/h5H,2-4,7H2,1H3,(H,8,9);2,7H,1,3-6H2/t5-;/m0./s1
InChIKeyRDYDCGYBIDSFRL-JEDNCBNOSA-N
MW231.34 g/mol
LogP1.92
Rot. Bonds8

About (2S)-2-aminohexanoic acid;hex-5-en-1-ol

(2S)-2-aminohexanoic acid;hex-5-en-1-ol (PubChem CID 160598375) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-2-aminohexanoic acid;hex-5-en-1-ol.

Molecular Properties

Compound Name(2S)-2-aminohexanoic acid;hex-5-en-1-ol
PubChem CID160598375
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2S)-2-aminohexanoic acid;hex-5-en-1-ol
SMILESC=CCCCCO.CCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C6H12O/c1-2-3-4-5(7)6(8)9;1-2-3-4-5-6-7/h5H,2-4,7H2,1H3,(H,8,9);2,7H,1,3-6H2/t5-;/m0./s1
InChIKeyRDYDCGYBIDSFRL-JEDNCBNOSA-N
XLogP1.92
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.92
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;hept-6-enoic acid
CID 160706066
(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
CID 174664622
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohexanoic acid;hex-5-en-1-ol?
The IUPAC name of (2S)-2-aminohexanoic acid;hex-5-en-1-ol (CID 160598375) is (2S)-2-aminohexanoic acid;hex-5-en-1-ol.
What is the SMILES notation for (2S)-2-aminohexanoic acid;hex-5-en-1-ol?
The canonical SMILES for (2S)-2-aminohexanoic acid;hex-5-en-1-ol is C=CCCCCO.CCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminohexanoic acid;hex-5-en-1-ol?
The InChIKey is RDYDCGYBIDSFRL-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO2.C6H12O/c1-2-3-4-5(7)6(8)9;1-2-3-4-5-6-7/h5H,2-4,7H2,1H3,(H,8,9);2,7H,1,3-6H2/t5-;/m0./s1.
What are the key properties of (2S)-2-aminohexanoic acid;hex-5-en-1-ol?
(2S)-2-aminohexanoic acid;hex-5-en-1-ol has a molecular weight of 231.34 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohexanoic acid;hex-5-en-1-ol is sourced from PubChem (CID 160598375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).