icos-13-ynoxymethylbenzene

C27H44O — CID 134976299

IUPACicos-13-ynoxymethylbenzene
SMILESCCCCCCC#CCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C27H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-26-27-23-20-19-21-24-27/h19-21,23-24H,2-6,9-18,22,25-26H2,1H3
InChIKeyWSBAKMBOIRSTDX-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.47
Rot. Bonds18

About icos-13-ynoxymethylbenzene

icos-13-ynoxymethylbenzene (PubChem CID 134976299) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is icos-13-ynoxymethylbenzene.

Molecular Properties

Compound Nameicos-13-ynoxymethylbenzene
PubChem CID134976299
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Nameicos-13-ynoxymethylbenzene
SMILESCCCCCCC#CCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C27H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-26-27-23-20-19-21-24-27/h19-21,23-24H,2-6,9-18,22,25-26H2,1H3
InChIKeyWSBAKMBOIRSTDX-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

hexadec-11-ynoxymethylbenzene
CID 134976298
azane;hexoxymethylbenzene
CID 174805489
oct-4-ynoxymethylbenzene
CID 11063850
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
butoxymethylbenzene;ethane
CID 145341806
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
10-phenylmethoxydec-4-ynal
CID 10988968

Frequently Asked Questions

What is the IUPAC name of icos-13-ynoxymethylbenzene?
The IUPAC name of icos-13-ynoxymethylbenzene (CID 134976299) is icos-13-ynoxymethylbenzene.
What is the SMILES notation for icos-13-ynoxymethylbenzene?
The canonical SMILES for icos-13-ynoxymethylbenzene is CCCCCCC#CCCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of icos-13-ynoxymethylbenzene?
The InChIKey is WSBAKMBOIRSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-26-27-23-20-19-21-24-27/h19-21,23-24H,2-6,9-18,22,25-26H2,1H3.
What are the key properties of icos-13-ynoxymethylbenzene?
icos-13-ynoxymethylbenzene has a molecular weight of 384.65 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icos-13-ynoxymethylbenzene is sourced from PubChem (CID 134976299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).