4-icosan-4-yloxyicosane

C40H82O — CID 87313284

IUPAC4-icosan-4-yloxyicosane
SMILESCCCCCCCCCCCCCCCCC(CCC)OC(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3)41-40(36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyNJYXQWIUZPFMFX-UHFFFAOYSA-N
MW579.10 g/mol
LogP15.08
Rot. Bonds36

About 4-icosan-4-yloxyicosane

4-icosan-4-yloxyicosane (PubChem CID 87313284) has the molecular formula C40H82O and a molecular weight of 579.10 g/mol. Its IUPAC name is 4-icosan-4-yloxyicosane.

Molecular Properties

Compound Name4-icosan-4-yloxyicosane
PubChem CID87313284
Molecular FormulaC40H82O
Molecular Weight579.10 g/mol
Exact Mass578.64
IUPAC Name4-icosan-4-yloxyicosane
SMILESCCCCCCCCCCCCCCCCC(CCC)OC(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3)41-40(36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyNJYXQWIUZPFMFX-UHFFFAOYSA-N
XLogP15.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 515.08
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

4-hexadecan-5-yloxyhexadecane
CID 57069400
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
tridecan-4-yloxymethanediol
CID 160683891
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
1-nonacosan-15-yloxybutylazanium bromide
CID 140999934
1-octadecan-9-yloxyethanol
CID 167496272
3-[1-(diethylamino)icosan-3-yloxy]-N,N-diethylicosan-1-amine
CID 11600150
4-(trioxidanyl)undecane
CID 140639892
acetic acid;4-octan-4-yloxyoctane
CID 175036803

Frequently Asked Questions

What is the IUPAC name of 4-icosan-4-yloxyicosane?
The IUPAC name of 4-icosan-4-yloxyicosane (CID 87313284) is 4-icosan-4-yloxyicosane.
What is the SMILES notation for 4-icosan-4-yloxyicosane?
The canonical SMILES for 4-icosan-4-yloxyicosane is CCCCCCCCCCCCCCCCC(CCC)OC(CCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of 4-icosan-4-yloxyicosane?
The InChIKey is NJYXQWIUZPFMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3)41-40(36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of 4-icosan-4-yloxyicosane?
4-icosan-4-yloxyicosane has a molecular weight of 579.10 g/mol, XLogP of 15.08, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-icosan-4-yloxyicosane is sourced from PubChem (CID 87313284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).