4-butoxy-2-octadecylphenol

C28H50O2 — CID 21499280

IUPAC4-butoxy-2-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1cc(OCCCC)ccc1O
InChIInChI=1S/C28H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-25-27(22-23-28(26)29)30-24-6-4-2/h22-23,25,29H,3-21,24H2,1-2H3
InChIKeyIIMKMMLEBIKNDP-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.38
Rot. Bonds21

About 4-butoxy-2-octadecylphenol

4-butoxy-2-octadecylphenol (PubChem CID 21499280) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 4-butoxy-2-octadecylphenol.

Molecular Properties

Compound Name4-butoxy-2-octadecylphenol
PubChem CID21499280
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name4-butoxy-2-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1cc(OCCCC)ccc1O
InChIInChI=1S/C28H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-25-27(22-23-28(26)29)30-24-6-4-2/h22-23,25,29H,3-21,24H2,1-2H3
InChIKeyIIMKMMLEBIKNDP-UHFFFAOYSA-N
XLogP9.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-[2-[2-[2-[2-[2-(4-hydroxy-3-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139769952
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
CID 70254989
4-hexoxybenzene-1,2-diol
CID 23459322
4-hexoxy-2-prop-2-enylphenol;methane
CID 70388285
2-tridecylbenzene-1,4-diol
CID 19033717
5-ethoxy-2-hexylphenol
CID 3021981
4-nonyl-2-pentylphenol
CID 86162849
CID 70568956
CID 70568956
CID 70369806
CID 70369806

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-octadecylphenol?
The IUPAC name of 4-butoxy-2-octadecylphenol (CID 21499280) is 4-butoxy-2-octadecylphenol.
What is the SMILES notation for 4-butoxy-2-octadecylphenol?
The canonical SMILES for 4-butoxy-2-octadecylphenol is CCCCCCCCCCCCCCCCCCc1cc(OCCCC)ccc1O.
What is the InChIKey of 4-butoxy-2-octadecylphenol?
The InChIKey is IIMKMMLEBIKNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-25-27(22-23-28(26)29)30-24-6-4-2/h22-23,25,29H,3-21,24H2,1-2H3.
What are the key properties of 4-butoxy-2-octadecylphenol?
4-butoxy-2-octadecylphenol has a molecular weight of 418.71 g/mol, XLogP of 9.38, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-octadecylphenol is sourced from PubChem (CID 21499280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).