3-icosan-3-yloxyicosane

C40H82O — CID 22595200

IUPAC3-icosan-3-yloxyicosane
SMILESCCCCCCCCCCCCCCCCCC(CC)OC(CC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyJMSSSEHZQYOSJZ-UHFFFAOYSA-N
MW579.10 g/mol
LogP15.08
Rot. Bonds36

About 3-icosan-3-yloxyicosane

3-icosan-3-yloxyicosane (PubChem CID 22595200) has the molecular formula C40H82O and a molecular weight of 579.10 g/mol. Its IUPAC name is 3-icosan-3-yloxyicosane.

Molecular Properties

Compound Name3-icosan-3-yloxyicosane
PubChem CID22595200
Molecular FormulaC40H82O
Molecular Weight579.10 g/mol
Exact Mass578.64
IUPAC Name3-icosan-3-yloxyicosane
SMILESCCCCCCCCCCCCCCCCCC(CC)OC(CC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyJMSSSEHZQYOSJZ-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'}

Analyze 3-icosan-3-yloxyicosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentadecan-3-yloxypentadecane
CID 57200588
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
4-icosan-4-yloxyicosane
CID 87313284
4-hexadecan-5-yloxyhexadecane
CID 57069400
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
2-methyl-10-(11-methyldodecan-3-yloxy)dodecane
CID 158091351
di(tricosan-3-yloxy)silane
CID 173236024
3-hydroperoxyoctane
CID 22268892
CID 22295533
CID 22295533
octadecan-3-yl dihydrogen phosphite
CID 87219240

Frequently Asked Questions

What is the IUPAC name of 3-icosan-3-yloxyicosane?
The IUPAC name of 3-icosan-3-yloxyicosane (CID 22595200) is 3-icosan-3-yloxyicosane.
What is the SMILES notation for 3-icosan-3-yloxyicosane?
The canonical SMILES for 3-icosan-3-yloxyicosane is CCCCCCCCCCCCCCCCCC(CC)OC(CC)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-icosan-3-yloxyicosane?
The InChIKey is JMSSSEHZQYOSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(7-3)41-40(8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of 3-icosan-3-yloxyicosane?
3-icosan-3-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 3-icosan-3-yloxyicosane is sourced from PubChem (CID 22595200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).