tridec-12-ynoxymethylbenzene

C20H30O — CID 87241604

IUPACtridec-12-ynoxymethylbenzene
SMILESC#CCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C20H30O/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-20-16-13-12-14-17-20/h1,12-14,16-17H,3-11,15,18-19H2
InChIKeyZDYCGGMJIIJVLW-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.74
Rot. Bonds13

About tridec-12-ynoxymethylbenzene

tridec-12-ynoxymethylbenzene (PubChem CID 87241604) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is tridec-12-ynoxymethylbenzene.

Molecular Properties

Compound Nametridec-12-ynoxymethylbenzene
PubChem CID87241604
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Nametridec-12-ynoxymethylbenzene
SMILESC#CCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C20H30O/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-20-16-13-12-14-17-20/h1,12-14,16-17H,3-11,15,18-19H2
InChIKeyZDYCGGMJIIJVLW-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.74
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

undec-10-ynoxymethoxymethylbenzene
CID 156529711
but-3-ynoxymethylbenzene
CID 11008213
2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
CID 85364376
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
CID 11967202
icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243
N-methyl-N-(2-phenylmethoxyethyl)pent-4-yn-1-amine
CID 130855690
6-iodohex-5-ynoxymethylbenzene
CID 132537074
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468

Frequently Asked Questions

What is the IUPAC name of tridec-12-ynoxymethylbenzene?
The IUPAC name of tridec-12-ynoxymethylbenzene (CID 87241604) is tridec-12-ynoxymethylbenzene.
What is the SMILES notation for tridec-12-ynoxymethylbenzene?
The canonical SMILES for tridec-12-ynoxymethylbenzene is C#CCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of tridec-12-ynoxymethylbenzene?
The InChIKey is ZDYCGGMJIIJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-20-16-13-12-14-17-20/h1,12-14,16-17H,3-11,15,18-19H2.
What are the key properties of tridec-12-ynoxymethylbenzene?
tridec-12-ynoxymethylbenzene has a molecular weight of 286.46 g/mol, XLogP of 5.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-12-ynoxymethylbenzene is sourced from PubChem (CID 87241604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).