methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate

C28H34O3S — CID 57306247

IUPACmethyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
SMILESCOC(=O)C(CC=CC#CC(C)(C)C)C(O)CCCC=Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C28H34O3S/c1-28(2,3)18-10-6-8-15-25(27(30)31-4)26(29)16-9-5-7-12-22-13-11-14-23(20-22)24-17-19-32-21-24/h6-8,11-14,17,19-21,25-26,29H,5,9,15-16H2,1-4H3
InChIKeyQNVRRQVGRHFDAV-UHFFFAOYSA-N
MW450.64 g/mol
LogP6.74
Rot. Bonds10

About methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate

methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate (PubChem CID 57306247) has the molecular formula C28H34O3S and a molecular weight of 450.64 g/mol. Its IUPAC name is methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
PubChem CID57306247
Molecular FormulaC28H34O3S
Molecular Weight450.64 g/mol
Exact Mass450.22
IUPAC Namemethyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
SMILESCOC(=O)C(CC=CC#CC(C)(C)C)C(O)CCCC=Cc1cccc(-c2ccsc2)c1
InChIInChI=1S/C28H34O3S/c1-28(2,3)18-10-6-8-15-25(27(30)31-4)26(29)16-9-5-7-12-22-13-11-14-23(20-22)24-17-19-32-21-24/h6-8,11-14,17,19-21,25-26,29H,5,9,15-16H2,1-4H3
InChIKeyQNVRRQVGRHFDAV-UHFFFAOYSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate with MolForge

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Related Compounds

3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
CID 173343751
6,12,12-trimethyl-1-(3-thiophen-3-ylphenoxy)tridec-8-en-10-yn-5-ol
CID 54362824
methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate
CID 67787886
(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
(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile
CID 19390157
3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
CID 54294370
[(E,2E)-8,8-dimethyl-2-[5-(3-thiophen-3-ylphenoxy)pentylidene]non-4-en-6-ynyl] acetate
CID 22069773
8,8-dimethyl-2-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]non-4-en-6-yn-1-ol
CID 54036348
3-[3-[(5Z,8E)-6-ethyl-12,12-dimethyltrideca-5,8-dien-10-ynoxy]phenyl]thiophene
CID 19390177
6,6-dimethyl-N-[3-[2-(3-thiophen-3-ylphenyl)ethoxy]propyl]hept-2-en-4-yn-1-amine
CID 54156791
(E)-6-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]-1-hydroxy-1-(3-thiophen-3-ylphenyl)hex-5-en-3-one
CID 19917138
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate?
The IUPAC name of methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate (CID 57306247) is methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate.
What is the SMILES notation for methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate?
The canonical SMILES for methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate is COC(=O)C(CC=CC#CC(C)(C)C)C(O)CCCC=Cc1cccc(-c2ccsc2)c1.
What is the InChIKey of methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate?
The InChIKey is QNVRRQVGRHFDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3S/c1-28(2,3)18-10-6-8-15-25(27(30)31-4)26(29)16-9-5-7-12-22-13-11-14-23(20-22)24-17-19-32-21-24/h6-8,11-14,17,19-21,25-26,29H,5,9,15-16H2,1-4H3.
What are the key properties of methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate?
methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate has a molecular weight of 450.64 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate is sourced from PubChem (CID 57306247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).