acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane

C15H23NO — CID 143357506

IUPACacetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane
SMILESC#C.C=C(N)/C=C(/O)C1C=CC=CC1C.CC
InChIInChI=1S/C11H15NO.C2H6.C2H2/c1-8-5-3-4-6-10(8)11(13)7-9(2)12;2*1-2/h3-8,10,13H,2,12H2,1H3;1-2H3;1-2H/b11-7+;;
InChIKeyGFFIFWZOPIUKHD-FCVAESPPSA-N
MW233.35 g/mol
LogP3.55
Rot. Bonds2

About acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane

acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane (PubChem CID 143357506) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane.

Molecular Properties

Compound Nameacetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane
PubChem CID143357506
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Nameacetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane
SMILESC#C.C=C(N)/C=C(/O)C1C=CC=CC1C.CC
InChIInChI=1S/C11H15NO.C2H6.C2H2/c1-8-5-3-4-6-10(8)11(13)7-9(2)12;2*1-2/h3-8,10,13H,2,12H2,1H3;1-2H3;1-2H/b11-7+;;
InChIKeyGFFIFWZOPIUKHD-FCVAESPPSA-N
XLogP3.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-1-aminoprop-1-enyl]cyclohexa-1,3-dien-1-ol
CID 67962900
(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
CID 153399902
(4E,6Z)-5-amino-2-methylnona-4,6,8-trien-2-ol
CID 166735004
3-Amino-5-methyl-2-(2-methylprop-1-enyl)cyclohexa-1,3-dien-1-ol
CID 170370864
(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol
CID 143357507
2-[(3Z,5E)-6-aminohepta-1,3,5-trien-2-yl]-6-methylcyclohexa-1,3-dien-1-ol
CID 144658807
(4Z,6Z)-7-amino-3,4-dimethylocta-1,4,6-trien-2-ol
CID 168202861

Frequently Asked Questions

What is the IUPAC name of acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane?
The IUPAC name of acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane (CID 143357506) is acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane.
What is the SMILES notation for acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane?
The canonical SMILES for acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane is C#C.C=C(N)/C=C(/O)C1C=CC=CC1C.CC.
What is the InChIKey of acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane?
The InChIKey is GFFIFWZOPIUKHD-FCVAESPPSA-N. The full InChI is InChI=1S/C11H15NO.C2H6.C2H2/c1-8-5-3-4-6-10(8)11(13)7-9(2)12;2*1-2/h3-8,10,13H,2,12H2,1H3;1-2H3;1-2H/b11-7+;;.
What are the key properties of acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane?
acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane has a molecular weight of 233.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1E)-3-amino-1-(6-methylcyclohexa-2,4-dien-1-yl)buta-1,3-dien-1-ol;ethane is sourced from PubChem (CID 143357506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).