(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol

C8H17NO2 — CID 100983673

IUPAC(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol
SMILESC[C@H](O)/C=C/CCCN(C)O
InChIInChI=1S/C8H17NO2/c1-8(10)6-4-3-5-7-9(2)11/h4,6,8,10-11H,3,5,7H2,1-2H3/b6-4+/t8-/m0/s1
InChIKeyLUYLREBXGZVFFW-JQTRYQTASA-N
MW159.23 g/mol
LogP1.02
Rot. Bonds5

About (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol

(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol (PubChem CID 100983673) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol
PubChem CID100983673
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol
SMILESC[C@H](O)/C=C/CCCN(C)O
InChIInChI=1S/C8H17NO2/c1-8(10)6-4-3-5-7-9(2)11/h4,6,8,10-11H,3,5,7H2,1-2H3/b6-4+/t8-/m0/s1
InChIKeyLUYLREBXGZVFFW-JQTRYQTASA-N
XLogP1.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,2R)-non-3-en-2-ol
CID 11040800
undec-3-en-2-ol
CID 174515693
dec-3-ene-2,9-diol
CID 57127068
(E)-5-(dimethylamino)pent-3-en-2-ol
CID 130122470
(E)-dec-7-ene-1,3,9-triol
CID 162415267
7-methyloct-4-ene-1,6-diol
CID 57100736
(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
methyl N-[(E)-7-hydroxyoct-5-enyl]carbamate
CID 25188540
5-aminopent-3-en-2-ol
CID 90709459
diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate
CID 10780509
(E)-hept-2-ene-1,1-diol
CID 87660901
(Z)-6-methylhept-4-en-1-ol
CID 13494537

Frequently Asked Questions

What is the IUPAC name of (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol?
The IUPAC name of (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol (CID 100983673) is (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol.
What is the SMILES notation for (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol?
The canonical SMILES for (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol is C[C@H](O)/C=C/CCCN(C)O.
What is the InChIKey of (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol?
The InChIKey is LUYLREBXGZVFFW-JQTRYQTASA-N. The full InChI is InChI=1S/C8H17NO2/c1-8(10)6-4-3-5-7-9(2)11/h4,6,8,10-11H,3,5,7H2,1-2H3/b6-4+/t8-/m0/s1.
What are the key properties of (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol?
(E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol has a molecular weight of 159.23 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-7-[hydroxy(methyl)amino]hept-3-en-2-ol is sourced from PubChem (CID 100983673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).