8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol

C29H32O2S — CID 54036348

IUPAC8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
SMILESCC(C)(C)C#CC=CCC(CO)Cc1cccc(OCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C29H32O2S/c1-29(2,3)15-6-4-5-9-24(20-30)17-23-10-8-13-28(19-23)31-21-25-11-7-12-26(18-25)27-14-16-32-22-27/h4-5,7-8,10-14,16,18-19,22,24,30H,9,17,20-21H2,1-3H3
InChIKeyLJFVGUNECKUUSV-UHFFFAOYSA-N
MW444.64 g/mol
LogP7.14
Rot. Bonds9

About 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol

8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol (PubChem CID 54036348) has the molecular formula C29H32O2S and a molecular weight of 444.64 g/mol. Its IUPAC name is 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol.

Molecular Properties

Compound Name8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
PubChem CID54036348
Molecular FormulaC29H32O2S
Molecular Weight444.64 g/mol
Exact Mass444.21
IUPAC Name8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
SMILESCC(C)(C)C#CC=CCC(CO)Cc1cccc(OCc2cccc(-c3ccsc3)c2)c1
InChIInChI=1S/C29H32O2S/c1-29(2,3)15-6-4-5-9-24(20-30)17-23-10-8-13-28(19-23)31-21-25-11-7-12-26(18-25)27-14-16-32-22-27/h4-5,7-8,10-14,16,18-19,22,24,30H,9,17,20-21H2,1-3H3
InChIKeyLJFVGUNECKUUSV-UHFFFAOYSA-N
XLogP7.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol with MolForge

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Related Compounds

(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
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
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
(E)-N,6,6-trimethyl-N-[[3-[(3-phenylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744834
[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methanol
CID 54262502
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
(E)-N,6,6-trimethyl-N-[[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19744424
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 78118624
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-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol?
The IUPAC name of 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol (CID 54036348) is 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol.
What is the SMILES notation for 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol?
The canonical SMILES for 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol is CC(C)(C)C#CC=CCC(CO)Cc1cccc(OCc2cccc(-c3ccsc3)c2)c1.
What is the InChIKey of 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol?
The InChIKey is LJFVGUNECKUUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2S/c1-29(2,3)15-6-4-5-9-24(20-30)17-23-10-8-13-28(19-23)31-21-25-11-7-12-26(18-25)27-14-16-32-22-27/h4-5,7-8,10-14,16,18-19,22,24,30H,9,17,20-21H2,1-3H3.
What are the key properties of 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol?
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol has a molecular weight of 444.64 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol is sourced from PubChem (CID 54036348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).