[(E)-hexacos-15-enoxy]methylbenzene

C33H58O — CID 58900689

IUPAC[(E)-hexacos-15-enoxy]methylbenzene
SMILESCCCCCCCCCC/C=C/CCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C33H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-32-33-29-26-25-27-30-33/h11-12,25-27,29-30H,2-10,13-24,28,31-32H2,1H3/b12-11+
InChIKeyYDDKBGGEQIJJAQ-VAWYXSNFSA-N
MW470.83 g/mol
LogP11.36
Rot. Bonds26

About [(E)-hexacos-15-enoxy]methylbenzene

[(E)-hexacos-15-enoxy]methylbenzene (PubChem CID 58900689) has the molecular formula C33H58O and a molecular weight of 470.83 g/mol. Its IUPAC name is [(E)-hexacos-15-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-hexacos-15-enoxy]methylbenzene
PubChem CID58900689
Molecular FormulaC33H58O
Molecular Weight470.83 g/mol
Exact Mass470.45
IUPAC Name[(E)-hexacos-15-enoxy]methylbenzene
SMILESCCCCCCCCCC/C=C/CCCCCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C33H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-32-33-29-26-25-27-30-33/h11-12,25-27,29-30H,2-10,13-24,28,31-32H2,1H3/b12-11+
InChIKeyYDDKBGGEQIJJAQ-VAWYXSNFSA-N
XLogP11.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
undec-4-enoxymethylbenzene
CID 158781580
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
azane;hexoxymethylbenzene
CID 174805489
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
butoxymethylbenzene;ethane
CID 145341806
icos-13-ynoxymethylbenzene
CID 134976299
lithium;butoxymethylbenzene;hydride
CID 175482454

Frequently Asked Questions

What is the IUPAC name of [(E)-hexacos-15-enoxy]methylbenzene?
The IUPAC name of [(E)-hexacos-15-enoxy]methylbenzene (CID 58900689) is [(E)-hexacos-15-enoxy]methylbenzene.
What is the SMILES notation for [(E)-hexacos-15-enoxy]methylbenzene?
The canonical SMILES for [(E)-hexacos-15-enoxy]methylbenzene is CCCCCCCCCC/C=C/CCCCCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of [(E)-hexacos-15-enoxy]methylbenzene?
The InChIKey is YDDKBGGEQIJJAQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-34-32-33-29-26-25-27-30-33/h11-12,25-27,29-30H,2-10,13-24,28,31-32H2,1H3/b12-11+.
What are the key properties of [(E)-hexacos-15-enoxy]methylbenzene?
[(E)-hexacos-15-enoxy]methylbenzene has a molecular weight of 470.83 g/mol, XLogP of 11.36, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hexacos-15-enoxy]methylbenzene is sourced from PubChem (CID 58900689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).