2,2,4,4,6,6-hexamethylheptane;molecular hydrogen

C13H30 — CID 167544338

IUPAC2,2,4,4,6,6-hexamethylheptane;molecular hydrogen
SMILESCC(C)(C)CC(C)(C)CC(C)(C)C.[H][H]
InChIInChI=1S/C13H28.H2/c1-11(2,3)9-13(7,8)10-12(4,5)6;/h9-10H2,1-8H3;1H
InChIKeyBPCHGBLKFAICQT-UHFFFAOYSA-N
MW186.38 g/mol
LogP5.13
Rot. Bonds2

About 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen

2,2,4,4,6,6-hexamethylheptane;molecular hydrogen (PubChem CID 167544338) has the molecular formula C13H30 and a molecular weight of 186.38 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen.

Molecular Properties

Compound Name2,2,4,4,6,6-hexamethylheptane;molecular hydrogen
PubChem CID167544338
Molecular FormulaC13H30
Molecular Weight186.38 g/mol
Exact Mass186.23
IUPAC Name2,2,4,4,6,6-hexamethylheptane;molecular hydrogen
SMILESCC(C)(C)CC(C)(C)CC(C)(C)C.[H][H]
InChIInChI=1S/C13H28.H2/c1-11(2,3)9-13(7,8)10-12(4,5)6;/h9-10H2,1-8H3;1H
InChIKeyBPCHGBLKFAICQT-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2,4,4,6,6-hexamethylheptane
CID 2795065
2,2,4,4,6,6,7,7,9,9,11,11-dodecamethyldodecane
CID 158947018
2,4,4,6,6-pentamethylheptan-2-ylazanium
CID 23591642
2,4,4,6,6-pentamethylheptan-2-ylchloranium
CID 140547290
4,4,6,6,8,8-hexamethylnonanoic acid
CID 134471659
2,3,4,4,6,6,8,8-octamethylnon-2-ene
CID 58468529
dimethyl(2,2,4,4-tetramethylpentyl)phosphane
CID 134477410
ethane;2,2,4,4-tetramethylheptane
CID 143291913
2,4,4,6,6,8,8,10,10-nonamethylundec-1-ene
CID 163753121
2,4,4,6,6,8,8-heptamethylnon-1-ene
CID 545785
2,3,4,4,6,6,8,8-octamethylnon-2-ene;vanadium
CID 159855533
2,4,4,6,6,8,8-heptamethylnonylsilane
CID 150942807

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen?
The IUPAC name of 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen (CID 167544338) is 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen.
What is the SMILES notation for 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen?
The canonical SMILES for 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen is CC(C)(C)CC(C)(C)CC(C)(C)C.[H][H].
What is the InChIKey of 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen?
The InChIKey is BPCHGBLKFAICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28.H2/c1-11(2,3)9-13(7,8)10-12(4,5)6;/h9-10H2,1-8H3;1H.
What are the key properties of 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen?
2,2,4,4,6,6-hexamethylheptane;molecular hydrogen has a molecular weight of 186.38 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexamethylheptane;molecular hydrogen is sourced from PubChem (CID 167544338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).