2,3,4,6,6-pentamethylheptan-2-ol

C12H26O — CID 152553280

IUPAC2,3,4,6,6-pentamethylheptan-2-ol
SMILESCC(CC(C)(C)C)C(C)C(C)(C)O
InChIInChI=1S/C12H26O/c1-9(8-11(3,4)5)10(2)12(6,7)13/h9-10,13H,8H2,1-7H3
InChIKeyYNYCLSYUBKQPIZ-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.47
Rot. Bonds3

About 2,3,4,6,6-pentamethylheptan-2-ol

2,3,4,6,6-pentamethylheptan-2-ol (PubChem CID 152553280) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2,3,4,6,6-pentamethylheptan-2-ol.

Molecular Properties

Compound Name2,3,4,6,6-pentamethylheptan-2-ol
PubChem CID152553280
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2,3,4,6,6-pentamethylheptan-2-ol
SMILESCC(CC(C)(C)C)C(C)C(C)(C)O
InChIInChI=1S/C12H26O/c1-9(8-11(3,4)5)10(2)12(6,7)13/h9-10,13H,8H2,1-7H3
InChIKeyYNYCLSYUBKQPIZ-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

2,2,4,5,6,6-hexamethylnonane
CID 123538800
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
2,5,7,7-tetramethyloctan-4-ol
CID 156689724
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2,3-dimethylpentane-2,4-diol
CID 12896299
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
2,2,4,6-tetramethylnonan-5-ol
CID 156689294
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
2,3,4,6,6-pentamethyl-2-tritioheptane
CID 173494930

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,6-pentamethylheptan-2-ol?
The IUPAC name of 2,3,4,6,6-pentamethylheptan-2-ol (CID 152553280) is 2,3,4,6,6-pentamethylheptan-2-ol.
What is the SMILES notation for 2,3,4,6,6-pentamethylheptan-2-ol?
The canonical SMILES for 2,3,4,6,6-pentamethylheptan-2-ol is CC(CC(C)(C)C)C(C)C(C)(C)O.
What is the InChIKey of 2,3,4,6,6-pentamethylheptan-2-ol?
The InChIKey is YNYCLSYUBKQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-9(8-11(3,4)5)10(2)12(6,7)13/h9-10,13H,8H2,1-7H3.
What are the key properties of 2,3,4,6,6-pentamethylheptan-2-ol?
2,3,4,6,6-pentamethylheptan-2-ol has a molecular weight of 186.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,6-pentamethylheptan-2-ol is sourced from PubChem (CID 152553280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).