4,5-diethyloctane

C12H26 — CID 519254

IUPAC4,5-diethyloctane
SMILESCCCC(CC)C(CC)CCC
InChIInChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyXRVCHXCONYJHLU-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.64
Rot. Bonds7

About 4,5-diethyloctane

4,5-diethyloctane (PubChem CID 519254) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 4,5-diethyloctane.

Molecular Properties

Compound Name4,5-diethyloctane
PubChem CID519254
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name4,5-diethyloctane
SMILESCCCC(CC)C(CC)CCC
InChIInChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3
InChIKeyXRVCHXCONYJHLU-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4,5-diethyloctane 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

tris(3,4-diethylheptane);methane
CID 160558798
3,4-diethylheptane;ethane
CID 144734225
4,5-diethylnonane
CID 21188862
5-ethyl-4,9,10-tripropyltridecane
CID 21351361
4,5,6,7-tetraethyldecane
CID 101052128
(3R)-3-ethyl-2-methylhexane
CID 59954424
7-ethyl-6-propyltridecane
CID 530352
6-ethyl-2,5-dimethylnonane
CID 54499682
3-ethyl-2-methylhexan-1-amine
CID 91121737
3,4,5-triethyloctane
CID 57492611
4-ethyl-3-methylheptan-1-amine
CID 143231179
7-ethyl-3,6-dimethyldecane
CID 57491785

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyloctane?
The IUPAC name of 4,5-diethyloctane (CID 519254) is 4,5-diethyloctane.
What is the SMILES notation for 4,5-diethyloctane?
The canonical SMILES for 4,5-diethyloctane is CCCC(CC)C(CC)CCC.
What is the InChIKey of 4,5-diethyloctane?
The InChIKey is XRVCHXCONYJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of 4,5-diethyloctane?
4,5-diethyloctane has a molecular weight of 170.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyloctane is sourced from PubChem (CID 519254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).