2,5,7,7-tetramethyloctan-4-ol

C12H26O — CID 156689724

IUPAC2,5,7,7-tetramethyloctan-4-ol
SMILESCC(C)CC(O)C(C)CC(C)(C)C
InChIInChI=1S/C12H26O/c1-9(2)7-11(13)10(3)8-12(4,5)6/h9-11,13H,7-8H2,1-6H3
InChIKeyYKRPESSCJKDQFC-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.47
Rot. Bonds4

About 2,5,7,7-tetramethyloctan-4-ol

2,5,7,7-tetramethyloctan-4-ol (PubChem CID 156689724) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2,5,7,7-tetramethyloctan-4-ol.

Molecular Properties

Compound Name2,5,7,7-tetramethyloctan-4-ol
PubChem CID156689724
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2,5,7,7-tetramethyloctan-4-ol
SMILESCC(C)CC(O)C(C)CC(C)(C)C
InChIInChI=1S/C12H26O/c1-9(2)7-11(13)10(3)8-12(4,5)6/h9-11,13H,7-8H2,1-6H3
InChIKeyYKRPESSCJKDQFC-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,4,9-tetramethyldecan-5-ol
CID 156689448
(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2,2,4,6-tetramethylheptan-3-ol
CID 89214446
2,3,4,6,6-pentamethylheptan-2-ol
CID 152553280
2-(4,4-dimethylpentan-2-yl)-4,5,7-trimethyloctan-1-amine
CID 88707332
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
2,2,4,6-tetramethylnonan-5-ol
CID 156689294
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054

Frequently Asked Questions

What is the IUPAC name of 2,5,7,7-tetramethyloctan-4-ol?
The IUPAC name of 2,5,7,7-tetramethyloctan-4-ol (CID 156689724) is 2,5,7,7-tetramethyloctan-4-ol.
What is the SMILES notation for 2,5,7,7-tetramethyloctan-4-ol?
The canonical SMILES for 2,5,7,7-tetramethyloctan-4-ol is CC(C)CC(O)C(C)CC(C)(C)C.
What is the InChIKey of 2,5,7,7-tetramethyloctan-4-ol?
The InChIKey is YKRPESSCJKDQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-9(2)7-11(13)10(3)8-12(4,5)6/h9-11,13H,7-8H2,1-6H3.
What are the key properties of 2,5,7,7-tetramethyloctan-4-ol?
2,5,7,7-tetramethyloctan-4-ol has a molecular weight of 186.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,7-tetramethyloctan-4-ol is sourced from PubChem (CID 156689724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).