[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene

C52H74O6 — CID 11967202

IUPAC[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
SMILESC#CCCCCCCOCC(COCc1ccccc1)OCCCCCCC#CC#CCCCCCCOC(COCCCCCCC#C)COCc1ccccc1
InChIInChI=1S/C52H74O6/c1-3-5-7-9-21-31-39-53-45-51(47-55-43-49-35-27-25-28-36-49)57-41-33-23-19-17-15-13-11-12-14-16-18-20-24-34-42-58-52(46-54-40-32-22-10-8-6-4-2)48-56-44-50-37-29-26-30-38-50/h1-2,25-30,35-38,51-52H,5-10,15-24,31-34,39-48H2
InChIKeyMDVCBAWZQKSURQ-UHFFFAOYSA-N
MW795.16 g/mol
LogP11.30
Rot. Bonds38

About [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene

[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene (PubChem CID 11967202) has the molecular formula C52H74O6 and a molecular weight of 795.16 g/mol. Its IUPAC name is [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene.

Molecular Properties

Compound Name[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
PubChem CID11967202
Molecular FormulaC52H74O6
Molecular Weight795.16 g/mol
Exact Mass794.55
IUPAC Name[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
SMILESC#CCCCCCCOCC(COCc1ccccc1)OCCCCCCC#CC#CCCCCCCOC(COCCCCCCC#C)COCc1ccccc1
InChIInChI=1S/C52H74O6/c1-3-5-7-9-21-31-39-53-45-51(47-55-43-49-35-27-25-28-36-49)57-41-33-23-19-17-15-13-11-12-14-16-18-20-24-34-42-58-52(46-54-40-32-22-10-8-6-4-2)48-56-44-50-37-29-26-30-38-50/h1-2,25-30,35-38,51-52H,5-10,15-24,31-34,39-48H2
InChIKeyMDVCBAWZQKSURQ-UHFFFAOYSA-N
XLogP11.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.16
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
CID 85364376
tridec-12-ynoxymethylbenzene
CID 87241604
undec-10-ynoxymethoxymethylbenzene
CID 156529711
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 23256288
10-phenylmethoxydec-4-ynal
CID 10988968
but-3-ynoxymethylbenzene
CID 11008213

Frequently Asked Questions

What is the IUPAC name of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The IUPAC name of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene (CID 11967202) is [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene.
What is the SMILES notation for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The canonical SMILES for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene is C#CCCCCCCOCC(COCc1ccccc1)OCCCCCCC#CC#CCCCCCCOC(COCCCCCCC#C)COCc1ccccc1.
What is the InChIKey of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
The InChIKey is MDVCBAWZQKSURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74O6/c1-3-5-7-9-21-31-39-53-45-51(47-55-43-49-35-27-25-28-36-49)57-41-33-23-19-17-15-13-11-12-14-16-18-20-24-34-42-58-52(46-54-40-32-22-10-8-6-4-2)48-56-44-50-37-29-26-30-38-50/h1-2,25-30,35-38,51-52H,5-10,15-24,31-34,39-48H2.
What are the key properties of [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene?
[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene has a molecular weight of 795.16 g/mol, XLogP of 11.30, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene is sourced from PubChem (CID 11967202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).