(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol

C18H35NO3 — CID 101275207

IUPAC(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol
SMILESCCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCC
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-17(21)15-19(13-14-20)16-18(22)12-10-8-6-4-2/h7-10,17-18,20-22H,3-6,11-16H2,1-2H3/b9-7+,10-8+
InChIKeyASPMNCSBSQDRGJ-FIFLTTCUSA-N
MW313.48 g/mol
LogP2.50
Rot. Bonds14

About (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol

(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol (PubChem CID 101275207) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol.

Molecular Properties

Compound Name(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol
PubChem CID101275207
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol
SMILESCCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCC
InChIInChI=1S/C18H35NO3/c1-3-5-7-9-11-17(21)15-19(13-14-20)16-18(22)12-10-8-6-4-2/h7-10,17-18,20-22H,3-6,11-16H2,1-2H3/b9-7+,10-8+
InChIKeyASPMNCSBSQDRGJ-FIFLTTCUSA-N
XLogP2.50
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol?
The IUPAC name of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol (CID 101275207) is (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol.
What is the SMILES notation for (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol?
The canonical SMILES for (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol is CCC/C=C/CC(O)CN(CCO)CC(O)C/C=C/CCC.
What is the InChIKey of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol?
The InChIKey is ASPMNCSBSQDRGJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-5-7-9-11-17(21)15-19(13-14-20)16-18(22)12-10-8-6-4-2/h7-10,17-18,20-22H,3-6,11-16H2,1-2H3/b9-7+,10-8+.
What are the key properties of (E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol?
(E)-1-[2-hydroxyethyl-[(E)-2-hydroxyoct-4-enyl]amino]oct-4-en-2-ol has a molecular weight of 313.48 g/mol, XLogP of 2.50, 14 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-hydroxyoct-4-enyl]amino]oct-4-en-2-ol is sourced from PubChem (CID 101275207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).