[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate

C28H34O3S — CID 22069773

IUPAC[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
SMILESCC(=O)OC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C28H34O3S/c1-23(29)31-21-24(12-7-5-9-17-28(2,3)4)13-8-6-10-18-30-27-15-11-14-25(20-27)26-16-19-32-22-26/h5,7,11,13-16,19-20,22H,6,8,10,12,18,21H2,1-4H3/b7-5+,24-13+
InChIKeyIALGQBLCZJIUNQ-GHRZAKMRSA-N
MW450.64 g/mol
LogP7.45
Rot. Bonds11

About [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate

[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate (PubChem CID 22069773) has the molecular formula C28H34O3S and a molecular weight of 450.64 g/mol. Its IUPAC name is [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate.

Molecular Properties

Compound Name[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
PubChem CID22069773
Molecular FormulaC28H34O3S
Molecular Weight450.64 g/mol
Exact Mass450.22
IUPAC Name[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
SMILESCC(=O)OC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C
InChIInChI=1S/C28H34O3S/c1-23(29)31-21-24(12-7-5-9-17-28(2,3)4)13-8-6-10-18-30-27-15-11-14-25(20-27)26-16-19-32-22-26/h5,7,11,13-16,19-20,22H,6,8,10,12,18,21H2,1-4H3/b7-5+,24-13+
InChIKeyIALGQBLCZJIUNQ-GHRZAKMRSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate with MolForge

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Related Compounds

3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
CID 173343751
N'-[(E)-6,6-dimethylhept-2-en-4-ynyl]-N'-ethyl-N-methyl-N-[2-(3-thiophen-3-ylphenoxy)ethyl]ethane-1,2-diamine
CID 19917127
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
CID 57306247
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid
CID 19390141
3-(3-pent-4-enoxyphenyl)thiophene
CID 19086978
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 173375804

Frequently Asked Questions

What is the IUPAC name of [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate?
The IUPAC name of [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate (CID 22069773) is [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate.
What is the SMILES notation for [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate?
The canonical SMILES for [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate is CC(=O)OC/C(=C/CCCCOc1cccc(-c2ccsc2)c1)C/C=C/C#CC(C)(C)C.
What is the InChIKey of [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate?
The InChIKey is IALGQBLCZJIUNQ-GHRZAKMRSA-N. The full InChI is InChI=1S/C28H34O3S/c1-23(29)31-21-24(12-7-5-9-17-28(2,3)4)13-8-6-10-18-30-27-15-11-14-25(20-27)26-16-19-32-22-26/h5,7,11,13-16,19-20,22H,6,8,10,12,18,21H2,1-4H3/b7-5+,24-13+.
What are the key properties of [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate?
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate has a molecular weight of 450.64 g/mol, XLogP of 7.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate is sourced from PubChem (CID 22069773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).