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(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol

C11H17NO3 — CID 153352146

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol
SMILESCNCC(O)/C1=C/C(O)=C(O)\C=C/CC1
InChIInChI=1S/C11H17NO3/c1-12-7-11(15)8-4-2-3-5-9(13)10(14)6-8/h3,5-6,11-15H,2,4,7H2,1H3/b5-3-,8-6+,10-9-
InChIKeyUQGSSWGTAPLIQT-DJHPZKAPSA-N
MW211.26 g/mol
LogP1.17
Rot. Bonds3

About (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol

(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol (PubChem CID 153352146) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol.

Molecular Properties

Compound Name(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol
PubChem CID153352146
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol
SMILESCNCC(O)/C1=C/C(O)=C(O)\C=C/CC1
InChIInChI=1S/C11H17NO3/c1-12-7-11(15)8-4-2-3-5-9(13)10(14)6-8/h3,5-6,11-15H,2,4,7H2,1H3/b5-3-,8-6+,10-9-
InChIKeyUQGSSWGTAPLIQT-DJHPZKAPSA-N
XLogP1.17
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol?
The IUPAC name of (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol (CID 153352146) is (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol.
What is the SMILES notation for (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol?
The canonical SMILES for (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol is CNCC(O)/C1=C/C(O)=C(O)\C=C/CC1.
What is the InChIKey of (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol?
The InChIKey is UQGSSWGTAPLIQT-DJHPZKAPSA-N. The full InChI is InChI=1S/C11H17NO3/c1-12-7-11(15)8-4-2-3-5-9(13)10(14)6-8/h3,5-6,11-15H,2,4,7H2,1H3/b5-3-,8-6+,10-9-.
What are the key properties of (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol?
(1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,7Z)-4-[1-hydroxy-2-(methylamino)ethyl]cycloocta-1,3,7-triene-1,2-diol is sourced from PubChem (CID 153352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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