6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate

C12H21NO2 — CID 174736866

IUPAC6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate
SMILESC=CCC=C(O)C(N)(CC=C)CC=C.O
InChIInChI=1S/C12H19NO.H2O/c1-4-7-8-11(14)12(13,9-5-2)10-6-3;/h4-6,8,14H,1-3,7,9-10,13H2;1H2
InChIKeyXEPQYLPMUWCRMY-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.03
Rot. Bonds7

About 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate

6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate (PubChem CID 174736866) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate.

Molecular Properties

Compound Name6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate
PubChem CID174736866
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate
SMILESC=CCC=C(O)C(N)(CC=C)CC=C.O
InChIInChI=1S/C12H19NO.H2O/c1-4-7-8-11(14)12(13,9-5-2)10-6-3;/h4-6,8,14H,1-3,7,9-10,13H2;1H2
InChIKeyXEPQYLPMUWCRMY-UHFFFAOYSA-N
XLogP2.03
TPSA77.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate?
The IUPAC name of 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate (CID 174736866) is 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate.
What is the SMILES notation for 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate?
The canonical SMILES for 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate is C=CCC=C(O)C(N)(CC=C)CC=C.O.
What is the InChIKey of 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate?
The InChIKey is XEPQYLPMUWCRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.H2O/c1-4-7-8-11(14)12(13,9-5-2)10-6-3;/h4-6,8,14H,1-3,7,9-10,13H2;1H2.
What are the key properties of 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate?
6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate has a molecular weight of 211.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-prop-2-enylnona-1,4,8-trien-5-ol;hydrate is sourced from PubChem (CID 174736866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).