hexadec-11-ynoxymethylbenzene

C23H36O — CID 134976298

IUPAChexadec-11-ynoxymethylbenzene
SMILESCCCCC#CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C23H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-4,7-14,18,21-22H2,1H3
InChIKeyUBPWBLKRWNLUOM-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.91
Rot. Bonds14

About hexadec-11-ynoxymethylbenzene

hexadec-11-ynoxymethylbenzene (PubChem CID 134976298) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is hexadec-11-ynoxymethylbenzene.

Molecular Properties

Compound Namehexadec-11-ynoxymethylbenzene
PubChem CID134976298
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Namehexadec-11-ynoxymethylbenzene
SMILESCCCCC#CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C23H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-4,7-14,18,21-22H2,1H3
InChIKeyUBPWBLKRWNLUOM-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.91
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

icos-13-ynoxymethylbenzene
CID 134976299
oct-4-ynoxymethylbenzene
CID 11063850
azane;hexoxymethylbenzene
CID 174805489
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
butoxymethylbenzene;ethane
CID 145341806
10-phenylmethoxydec-4-ynal
CID 10988968
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
6-iodohex-5-ynoxymethylbenzene
CID 132537074
lithium;butoxymethylbenzene;hydride
CID 175482454

Frequently Asked Questions

What is the IUPAC name of hexadec-11-ynoxymethylbenzene?
The IUPAC name of hexadec-11-ynoxymethylbenzene (CID 134976298) is hexadec-11-ynoxymethylbenzene.
What is the SMILES notation for hexadec-11-ynoxymethylbenzene?
The canonical SMILES for hexadec-11-ynoxymethylbenzene is CCCCC#CCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of hexadec-11-ynoxymethylbenzene?
The InChIKey is UBPWBLKRWNLUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-22-23-19-16-15-17-20-23/h15-17,19-20H,2-4,7-14,18,21-22H2,1H3.
What are the key properties of hexadec-11-ynoxymethylbenzene?
hexadec-11-ynoxymethylbenzene has a molecular weight of 328.54 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-11-ynoxymethylbenzene is sourced from PubChem (CID 134976298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).