1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol

C37H60O3 — CID 142684444

IUPAC1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol
SMILESC#Cc1cc(OCCCCCCCCCCCC)c(CC(C)(O)C#C)cc1OCCCCCCCCCCCC
InChIInChI=1S/C37H60O3/c1-6-10-12-14-16-18-20-22-24-26-28-39-35-31-34(32-37(5,38)9-4)36(30-33(35)8-3)40-29-27-25-23-21-19-17-15-13-11-7-2/h3-4,30-31,38H,6-7,10-29,32H2,1-2,5H3
InChIKeyRMRWMJWSKMOEGO-UHFFFAOYSA-N
MW552.88 g/mol
LogP10.19
Rot. Bonds26

About 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol

1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol (PubChem CID 142684444) has the molecular formula C37H60O3 and a molecular weight of 552.88 g/mol. Its IUPAC name is 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol
PubChem CID142684444
Molecular FormulaC37H60O3
Molecular Weight552.88 g/mol
Exact Mass552.45
IUPAC Name1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol
SMILESC#Cc1cc(OCCCCCCCCCCCC)c(CC(C)(O)C#C)cc1OCCCCCCCCCCCC
InChIInChI=1S/C37H60O3/c1-6-10-12-14-16-18-20-22-24-26-28-39-35-31-34(32-37(5,38)9-4)36(30-33(35)8-3)40-29-27-25-23-21-19-17-15-13-11-7-2/h3-4,30-31,38H,6-7,10-29,32H2,1-2,5H3
InChIKeyRMRWMJWSKMOEGO-UHFFFAOYSA-N
XLogP10.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.88
LogP ≤ 510.19
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'}

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Related Compounds

4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
1-[2-(3,5-dibromophenyl)ethynyl]-2,5-didodecoxy-4-ethynylbenzene
CID 102274732
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
CID 11643656
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
CID 88515792
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol (CID 142684444) is 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol is C#Cc1cc(OCCCCCCCCCCCC)c(CC(C)(O)C#C)cc1OCCCCCCCCCCCC.
What is the InChIKey of 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is RMRWMJWSKMOEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O3/c1-6-10-12-14-16-18-20-22-24-26-28-39-35-31-34(32-37(5,38)9-4)36(30-33(35)8-3)40-29-27-25-23-21-19-17-15-13-11-7-2/h3-4,30-31,38H,6-7,10-29,32H2,1-2,5H3.
What are the key properties of 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol?
1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 552.88 g/mol, XLogP of 10.19, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-didodecoxy-4-ethynylphenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 142684444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).