6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol

C26H34O2S — CID 54362824

IUPAC6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
SMILESCC(CC=CC#CC(C)(C)C)C(O)CCCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H34O2S/c1-21(11-6-5-8-16-26(2,3)4)25(27)14-7-9-17-28-24-13-10-12-22(19-24)23-15-18-29-20-23/h5-6,10,12-13,15,18-21,25,27H,7,9,11,14,17H2,1-4H3
InChIKeyUNRXCIOGCKTYOD-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.96
Rot. Bonds10

About 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol

6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol (PubChem CID 54362824) has the molecular formula C26H34O2S and a molecular weight of 410.62 g/mol. Its IUPAC name is 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol.

Molecular Properties

Compound Name6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
PubChem CID54362824
Molecular FormulaC26H34O2S
Molecular Weight410.62 g/mol
Exact Mass410.23
IUPAC Name6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
SMILESCC(CC=CC#CC(C)(C)C)C(O)CCCCOc1cccc(-c2ccsc2)c1
InChIInChI=1S/C26H34O2S/c1-21(11-6-5-8-16-26(2,3)4)25(27)14-7-9-17-28-24-13-10-12-22(19-24)23-15-18-29-20-23/h5-6,10,12-13,15,18-21,25,27H,7,9,11,14,17H2,1-4H3
InChIKeyUNRXCIOGCKTYOD-UHFFFAOYSA-N
XLogP6.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773
methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
CID 57306247
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
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]oct-2-en-4-yn-1-amine
CID 54281296
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
(E)-N-ethyl-6-methoxy-6-methyl-N-[2-[1-(3-thiophen-3-ylphenoxy)propan-2-yloxy]ethyl]hept-2-en-4-yn-1-amine
CID 19917083
3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
CID 173343751
3-(3-pent-4-enoxyphenyl)thiophene
CID 19086978
methyl 2-[2-(3-thiophen-3-ylphenoxy)ethoxy]propanoate
CID 19917015

Frequently Asked Questions

What is the IUPAC name of 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol?
The IUPAC name of 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol (CID 54362824) is 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol.
What is the SMILES notation for 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol?
The canonical SMILES for 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol is CC(CC=CC#CC(C)(C)C)C(O)CCCCOc1cccc(-c2ccsc2)c1.
What is the InChIKey of 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol?
The InChIKey is UNRXCIOGCKTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2S/c1-21(11-6-5-8-16-26(2,3)4)25(27)14-7-9-17-28-24-13-10-12-22(19-24)23-15-18-29-20-23/h5-6,10,12-13,15,18-21,25,27H,7,9,11,14,17H2,1-4H3.
What are the key properties of 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol?
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol has a molecular weight of 410.62 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol is sourced from PubChem (CID 54362824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).