(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol

C20H39NO3 — CID 101275214

IUPAC(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol
SMILESCCCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCCC
InChIInChI=1S/C20H39NO3/c1-3-5-7-9-11-13-19(23)17-21(15-16-22)18-20(24)14-12-10-8-6-4-2/h9-12,19-20,22-24H,3-8,13-18H2,1-2H3/b11-9+,12-10+
InChIKeyBKDYWZFRBYAFCB-WGDLNXRISA-N
MW341.54 g/mol
LogP3.28
Rot. Bonds16

About (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol

(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol (PubChem CID 101275214) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol.

Molecular Properties

Compound Name(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol
PubChem CID101275214
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol
SMILESCCCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCCC
InChIInChI=1S/C20H39NO3/c1-3-5-7-9-11-13-19(23)17-21(15-16-22)18-20(24)14-12-10-8-6-4-2/h9-12,19-20,22-24H,3-8,13-18H2,1-2H3/b11-9+,12-10+
InChIKeyBKDYWZFRBYAFCB-WGDLNXRISA-N
XLogP3.28
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol?
The IUPAC name of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol (CID 101275214) is (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol.
What is the SMILES notation for (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol?
The canonical SMILES for (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol is CCCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCCC.
What is the InChIKey of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol?
The InChIKey is BKDYWZFRBYAFCB-WGDLNXRISA-N. The full InChI is InChI=1S/C20H39NO3/c1-3-5-7-9-11-13-19(23)17-21(15-16-22)18-20(24)14-12-10-8-6-4-2/h9-12,19-20,22-24H,3-8,13-18H2,1-2H3/b11-9+,12-10+.
What are the key properties of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol?
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol has a molecular weight of 341.54 g/mol, XLogP of 3.28, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxyethyl-[(E)-2-hydroxynon-4-enyl]amino]non-4-en-2-ol is sourced from PubChem (CID 101275214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).