(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol

C10H21NO — CID 59083595

IUPAC(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol
SMILESC/C=C/[C@H]([C@H](C)O)N(CC)CC
InChIInChI=1S/C10H21NO/c1-5-8-10(9(4)12)11(6-2)7-3/h5,8-10,12H,6-7H2,1-4H3/b8-5+/t9-,10+/m0/s1
InChIKeyBIHVDSPYTZQSPB-AIYFBYTFSA-N
MW171.28 g/mol
LogP1.65
Rot. Bonds5

About (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol

(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol (PubChem CID 59083595) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol.

Molecular Properties

Compound Name(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol
PubChem CID59083595
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol
SMILESC/C=C/[C@H]([C@H](C)O)N(CC)CC
InChIInChI=1S/C10H21NO/c1-5-8-10(9(4)12)11(6-2)7-3/h5,8-10,12H,6-7H2,1-4H3/b8-5+/t9-,10+/m0/s1
InChIKeyBIHVDSPYTZQSPB-AIYFBYTFSA-N
XLogP1.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol?
The IUPAC name of (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol (CID 59083595) is (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol.
What is the SMILES notation for (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol?
The canonical SMILES for (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol is C/C=C/[C@H]([C@H](C)O)N(CC)CC.
What is the InChIKey of (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol?
The InChIKey is BIHVDSPYTZQSPB-AIYFBYTFSA-N. The full InChI is InChI=1S/C10H21NO/c1-5-8-10(9(4)12)11(6-2)7-3/h5,8-10,12H,6-7H2,1-4H3/b8-5+/t9-,10+/m0/s1.
What are the key properties of (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol?
(E,2S,3R)-3-(diethylamino)hex-4-en-2-ol has a molecular weight of 171.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-(diethylamino)hex-4-en-2-ol is sourced from PubChem (CID 59083595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).