3,4,5,6,6-pentamethylheptan-2-ol

C12H26O — CID 15219341

IUPAC3,4,5,6,6-pentamethylheptan-2-ol
SMILESCC(O)C(C)C(C)C(C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h8-11,13H,1-7H3
InChIKeyXEFKRPWKRQTXDA-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.32
Rot. Bonds3

About 3,4,5,6,6-pentamethylheptan-2-ol

3,4,5,6,6-pentamethylheptan-2-ol (PubChem CID 15219341) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3,4,5,6,6-pentamethylheptan-2-ol.

Molecular Properties

Compound Name3,4,5,6,6-pentamethylheptan-2-ol
PubChem CID15219341
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3,4,5,6,6-pentamethylheptan-2-ol
SMILESCC(O)C(C)C(C)C(C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h8-11,13H,1-7H3
InChIKeyXEFKRPWKRQTXDA-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,4,5,6,6-pentamethylheptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,6-pentamethylheptan-2-ol?
The IUPAC name of 3,4,5,6,6-pentamethylheptan-2-ol (CID 15219341) is 3,4,5,6,6-pentamethylheptan-2-ol.
What is the SMILES notation for 3,4,5,6,6-pentamethylheptan-2-ol?
The canonical SMILES for 3,4,5,6,6-pentamethylheptan-2-ol is CC(O)C(C)C(C)C(C)C(C)(C)C.
What is the InChIKey of 3,4,5,6,6-pentamethylheptan-2-ol?
The InChIKey is XEFKRPWKRQTXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h8-11,13H,1-7H3.
What are the key properties of 3,4,5,6,6-pentamethylheptan-2-ol?
3,4,5,6,6-pentamethylheptan-2-ol has a molecular weight of 186.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,6-pentamethylheptan-2-ol is sourced from PubChem (CID 15219341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).