1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol

C15H23NO2 — CID 70269805

IUPAC1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESC=CC(O)C1C(N)=CC(C)=C(C)C1(C)C(O)C=C
InChIInChI=1S/C15H23NO2/c1-6-12(17)14-11(16)8-9(3)10(4)15(14,5)13(18)7-2/h6-8,12-14,17-18H,1-2,16H2,3-5H3
InChIKeyKKQYSEZOSGHFLV-UHFFFAOYSA-N
MW249.35 g/mol
LogP1.90
Rot. Bonds4

About 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol

1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (PubChem CID 70269805) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
PubChem CID70269805
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol
SMILESC=CC(O)C1C(N)=CC(C)=C(C)C1(C)C(O)C=C
InChIInChI=1S/C15H23NO2/c1-6-12(17)14-11(16)8-9(3)10(4)15(14,5)13(18)7-2/h6-8,12-14,17-18H,1-2,16H2,3-5H3
InChIKeyKKQYSEZOSGHFLV-UHFFFAOYSA-N
XLogP1.90
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol (CID 70269805) is 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is C=CC(O)C1C(N)=CC(C)=C(C)C1(C)C(O)C=C.
What is the InChIKey of 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
The InChIKey is KKQYSEZOSGHFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-12(17)14-11(16)8-9(3)10(4)15(14,5)13(18)7-2/h6-8,12-14,17-18H,1-2,16H2,3-5H3.
What are the key properties of 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol?
1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol has a molecular weight of 249.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(1-hydroxyprop-2-enyl)-4,5,6-trimethylcyclohexa-2,4-dien-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 70269805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).