2,2,4,6,6-pentamethylheptane

C12H26 — CID 26058

IUPAC2,2,4,6,6-pentamethylheptane
SMILESCC(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyVKPSKYDESGTTFR-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.49
Rot. Bonds2

About 2,2,4,6,6-pentamethylheptane

2,2,4,6,6-pentamethylheptane (PubChem CID 26058) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 2,2,4,6,6-pentamethylheptane.

Molecular Properties

Compound Name2,2,4,6,6-pentamethylheptane
PubChem CID26058
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name2,2,4,6,6-pentamethylheptane
SMILESCC(CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyVKPSKYDESGTTFR-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Methylheptane
CID 11594
3,3-Dimethylhexane
CID 11233
4-Methylheptane
CID 11512
3-Methylheptane
CID 11519
4-Methyldecane
CID 17835
3-Methyldecane
CID 92239
Heptane, 5-ethyl-2-methyl-
CID 26056
3-Ethylheptane
CID 51806
2,2,4-Trimethylheptane
CID 26839
3,5-Dimethylheptane
CID 13558
2,6-Dimethylheptane
CID 14069
Cyclogeraniolane
CID 18309

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6,6-pentamethylheptane?
The IUPAC name of 2,2,4,6,6-pentamethylheptane (CID 26058) is 2,2,4,6,6-pentamethylheptane.
What is the SMILES notation for 2,2,4,6,6-pentamethylheptane?
The canonical SMILES for 2,2,4,6,6-pentamethylheptane is CC(CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2,2,4,6,6-pentamethylheptane?
The InChIKey is VKPSKYDESGTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of 2,2,4,6,6-pentamethylheptane?
2,2,4,6,6-pentamethylheptane has a molecular weight of 170.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6,6-pentamethylheptane is sourced from PubChem (CID 26058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).