(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one

C13H12OS — CID 101416675

IUPAC(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one
SMILESCCC(=O)/C=C\C=C\C#Cc1cccs1
InChIInChI=1S/C13H12OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-5,7-8,10-11H,2H2,1H3/b4-3+,8-5-
InChIKeyORPQKHRFJCPNBE-LHOHZTISSA-N
MW216.31 g/mol
LogP3.19
Rot. Bonds3

About (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one

(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one (PubChem CID 101416675) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one.

Molecular Properties

Compound Name(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one
PubChem CID101416675
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one
SMILESCCC(=O)/C=C\C=C\C#Cc1cccs1
InChIInChI=1S/C13H12OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-5,7-8,10-11H,2H2,1H3/b4-3+,8-5-
InChIKeyORPQKHRFJCPNBE-LHOHZTISSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Acetylthiophene
CID 6920
2-Propionylthiophene
CID 26179
2-Butanoylthiophene
CID 79248
2-Pentanoylthiophene
CID 574100
4-(2-Thienyl)-3-buten-2-one
CID 735949
Xanthopappin A
CID 16083186
1,5-Bis-(2-thienyl)-1,4-pentadien-3-one
CID 5399105
S-ethyl thiophene-2-carbothioate
CID 480033
2-Methyl-4-(thiophen-2-yl)but-3-yn-2-ol
CID 4405507
1-(Thiophen-2-yl)prop-2-en-1-one
CID 10103241
2-Hexanoylthiophene
CID 520264
2-(2-Thienylmethylene)cyclopent-4-ene-1,3-dione
CID 56676347

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one?
The IUPAC name of (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one (CID 101416675) is (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one.
What is the SMILES notation for (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one?
The canonical SMILES for (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one is CCC(=O)/C=C\C=C\C#Cc1cccs1.
What is the InChIKey of (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one?
The InChIKey is ORPQKHRFJCPNBE-LHOHZTISSA-N. The full InChI is InChI=1S/C13H12OS/c1-2-12(14)8-5-3-4-6-9-13-10-7-11-15-13/h3-5,7-8,10-11H,2H2,1H3/b4-3+,8-5-.
What are the key properties of (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one?
(4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one has a molecular weight of 216.31 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-9-thiophen-2-ylnona-4,6-dien-8-yn-3-one is sourced from PubChem (CID 101416675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).