4-octadecoxybutylbenzene

C28H50O — CID 70977182

IUPAC4-octadecoxybutylbenzene
SMILESCCCCCCCCCCCCCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C28H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-29-27-22-20-25-28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3
InChIKeyWEEAFNMCMQEJCW-UHFFFAOYSA-N
MW402.71 g/mol
LogP9.29
Rot. Bonds22

About 4-octadecoxybutylbenzene

4-octadecoxybutylbenzene (PubChem CID 70977182) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is 4-octadecoxybutylbenzene.

Molecular Properties

Compound Name4-octadecoxybutylbenzene
PubChem CID70977182
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name4-octadecoxybutylbenzene
SMILESCCCCCCCCCCCCCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C28H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-29-27-22-20-25-28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3
InChIKeyWEEAFNMCMQEJCW-UHFFFAOYSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773
3-decoxypropylbenzene
CID 150065328
10-butoxydecylbenzene
CID 151496754
14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
2-pentoxyethylbenzene
CID 3022447
4-heptoxybutylbenzene;methane;octane;4-phenylbutan-1-ol
CID 157096254
8-(8-phenyloctoxy)octylbenzene
CID 56628536
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxybutylbenzene?
The IUPAC name of 4-octadecoxybutylbenzene (CID 70977182) is 4-octadecoxybutylbenzene.
What is the SMILES notation for 4-octadecoxybutylbenzene?
The canonical SMILES for 4-octadecoxybutylbenzene is CCCCCCCCCCCCCCCCCCOCCCCc1ccccc1.
What is the InChIKey of 4-octadecoxybutylbenzene?
The InChIKey is WEEAFNMCMQEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-29-27-22-20-25-28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3.
What are the key properties of 4-octadecoxybutylbenzene?
4-octadecoxybutylbenzene has a molecular weight of 402.71 g/mol, XLogP of 9.29, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxybutylbenzene is sourced from PubChem (CID 70977182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).