2,4,4,5,6-pentamethyloctane

C13H28 — CID 57491109

IUPAC2,4,4,5,6-pentamethyloctane
SMILESCCC(C)C(C)C(C)(C)CC(C)C
InChIInChI=1S/C13H28/c1-8-11(4)12(5)13(6,7)9-10(2)3/h10-12H,8-9H2,1-7H3
InChIKeyFPIAFHCLHWHUHD-UHFFFAOYSA-N
MW184.37 g/mol
LogP4.74
Rot. Bonds5

About 2,4,4,5,6-pentamethyloctane

2,4,4,5,6-pentamethyloctane (PubChem CID 57491109) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 2,4,4,5,6-pentamethyloctane.

Molecular Properties

Compound Name2,4,4,5,6-pentamethyloctane
PubChem CID57491109
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name2,4,4,5,6-pentamethyloctane
SMILESCCC(C)C(C)C(C)(C)CC(C)C
InChIInChI=1S/C13H28/c1-8-11(4)12(5)13(6,7)9-10(2)3/h10-12H,8-9H2,1-7H3
InChIKeyFPIAFHCLHWHUHD-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,4,4,5,6-pentamethyloctane 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

2,3,5,5,6,7-hexamethylnonane
CID 91311352
4,4,5,6-tetramethyloctan-2-ol
CID 156689477
2,4,4,6-tetramethyl-5-propyloctane
CID 123721040
2,2,3,4,4,6-hexamethylheptane
CID 57491289
O-(3,3,5-trimethylhexan-2-yl)hydroxylamine
CID 59956878
(3R,4R,5R,6R,7R,10S,11S)-2,3,4,5,6,7,8,8,9,9,10,11-dodecamethyltridecane
CID 159937980
ethane;2-methylbutane;N,2,4-trimethylpentan-2-amine
CID 164863401
2,4,4,6-tetramethyl-3-propan-2-ylheptane
CID 57492978
1-(2,3-dimethylpentan-2-yloxy)-2,2,4-trimethylpentan-1-ol
CID 123209317
5,5,7-trimethyl-4-propan-2-yloctane-3-thiol
CID 142722721
2,2,3,4-tetramethylhexanenitrile
CID 130631375
2,2,3,4,5,5,7-heptamethylnonane
CID 123300553

Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,6-pentamethyloctane?
The IUPAC name of 2,4,4,5,6-pentamethyloctane (CID 57491109) is 2,4,4,5,6-pentamethyloctane.
What is the SMILES notation for 2,4,4,5,6-pentamethyloctane?
The canonical SMILES for 2,4,4,5,6-pentamethyloctane is CCC(C)C(C)C(C)(C)CC(C)C.
What is the InChIKey of 2,4,4,5,6-pentamethyloctane?
The InChIKey is FPIAFHCLHWHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-8-11(4)12(5)13(6,7)9-10(2)3/h10-12H,8-9H2,1-7H3.
What are the key properties of 2,4,4,5,6-pentamethyloctane?
2,4,4,5,6-pentamethyloctane has a molecular weight of 184.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,6-pentamethyloctane is sourced from PubChem (CID 57491109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).