2,2,3,4,6-pentamethyloctane

C13H28 — CID 57491075

IUPAC2,2,3,4,6-pentamethyloctane
SMILESCCC(C)CC(C)C(C)C(C)(C)C
InChIInChI=1S/C13H28/c1-8-10(2)9-11(3)12(4)13(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyKKDRYDIWDRQGLA-UHFFFAOYSA-N
MW184.37 g/mol
LogP4.74
Rot. Bonds4

About 2,2,3,4,6-pentamethyloctane

2,2,3,4,6-pentamethyloctane (PubChem CID 57491075) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 2,2,3,4,6-pentamethyloctane.

Molecular Properties

Compound Name2,2,3,4,6-pentamethyloctane
PubChem CID57491075
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name2,2,3,4,6-pentamethyloctane
SMILESCCC(C)CC(C)C(C)C(C)(C)C
InChIInChI=1S/C13H28/c1-8-10(2)9-11(3)12(4)13(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyKKDRYDIWDRQGLA-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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

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Related Compounds

(5R)-2,3,5-trimethylheptane
CID 59882960
3-ethyl-2,2,4,6-tetramethyloctane
CID 57492379
2,3,5,6,8-pentamethyldecane
CID 123990465
2,2,5-trimethyl-3-propan-2-ylheptane
CID 57158137
(5S)-2,2,5-trimethylheptan-3-ol
CID 91117012
2,2,3,4,6,7,8,9-octamethyldodecane
CID 123701527
2,2,3,4,5-pentamethylheptane
CID 53428630
5-ethyl-3,6,8-trimethyldecane
CID 173141656
3,4,5,6,8-pentamethyldecane
CID 123810037
4-ethyl-2,3,5,7-tetramethylnonane
CID 123258187
2,2,3,4,5,5,7-heptamethylnonane
CID 123300553
3,5-dimethylheptane;ethane
CID 172617343

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,6-pentamethyloctane?
The IUPAC name of 2,2,3,4,6-pentamethyloctane (CID 57491075) is 2,2,3,4,6-pentamethyloctane.
What is the SMILES notation for 2,2,3,4,6-pentamethyloctane?
The canonical SMILES for 2,2,3,4,6-pentamethyloctane is CCC(C)CC(C)C(C)C(C)(C)C.
What is the InChIKey of 2,2,3,4,6-pentamethyloctane?
The InChIKey is KKDRYDIWDRQGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-8-10(2)9-11(3)12(4)13(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 2,2,3,4,6-pentamethyloctane?
2,2,3,4,6-pentamethyloctane has a molecular weight of 184.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,6-pentamethyloctane is sourced from PubChem (CID 57491075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).