1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone

C26H32O4 — CID 166834577

IUPAC1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
SMILESC#CCCCCOc1cc(C(C)=O)cc(OCCCCC#C)c1OCCCCC#C
InChIInChI=1S/C26H32O4/c1-5-8-11-14-17-28-24-20-23(22(4)27)21-25(29-18-15-12-9-6-2)26(24)30-19-16-13-10-7-3/h1-3,20-21H,8-19H2,4H3
InChIKeyCPTJVQGSSYXDHO-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.44
Rot. Bonds16

About 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone

1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone (PubChem CID 166834577) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
PubChem CID166834577
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
SMILESC#CCCCCOc1cc(C(C)=O)cc(OCCCCC#C)c1OCCCCC#C
InChIInChI=1S/C26H32O4/c1-5-8-11-14-17-28-24-20-23(22(4)27)21-25(29-18-15-12-9-6-2)26(24)30-19-16-13-10-7-3/h1-3,20-21H,8-19H2,4H3
InChIKeyCPTJVQGSSYXDHO-UHFFFAOYSA-N
XLogP5.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
(3S)-3-(methylamino)-4-oxo-4-[5-[[3,4,5-tris(hex-5-ynoxy)benzoyl]amino]pentylamino]butanoic acid
CID 134461868
methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
CID 71653530
1-[3,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 143391101
1-[3,4,5-tris[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 58858900
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone?
The IUPAC name of 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone (CID 166834577) is 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone?
The canonical SMILES for 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone is C#CCCCCOc1cc(C(C)=O)cc(OCCCCC#C)c1OCCCCC#C.
What is the InChIKey of 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone?
The InChIKey is CPTJVQGSSYXDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-5-8-11-14-17-28-24-20-23(22(4)27)21-25(29-18-15-12-9-6-2)26(24)30-19-16-13-10-7-3/h1-3,20-21H,8-19H2,4H3.
What are the key properties of 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone?
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone has a molecular weight of 408.54 g/mol, XLogP of 5.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone is sourced from PubChem (CID 166834577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).