2,2,3,6,6-pentamethylheptan-1-ol

C12H26O — CID 91591586

IUPAC2,2,3,6,6-pentamethylheptan-1-ol
SMILESCC(CCC(C)(C)C)C(C)(C)CO
InChIInChI=1S/C12H26O/c1-10(12(5,6)9-13)7-8-11(2,3)4/h10,13H,7-9H2,1-6H3
InChIKeyQBUKCVDKFCEXSW-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.47
Rot. Bonds4

About 2,2,3,6,6-pentamethylheptan-1-ol

2,2,3,6,6-pentamethylheptan-1-ol (PubChem CID 91591586) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2,2,3,6,6-pentamethylheptan-1-ol.

Molecular Properties

Compound Name2,2,3,6,6-pentamethylheptan-1-ol
PubChem CID91591586
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2,2,3,6,6-pentamethylheptan-1-ol
SMILESCC(CCC(C)(C)C)C(C)(C)CO
InChIInChI=1S/C12H26O/c1-10(12(5,6)9-13)7-8-11(2,3)4/h10,13H,7-9H2,1-6H3
InChIKeyQBUKCVDKFCEXSW-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

2,2,3-trimethylpentane-1,5-diol
CID 57197180
2,5,5-trimethylhexan-1-ol
CID 3020914
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
2,2,8,8-tetramethylnonan-5-ol
CID 19931306
2,6,6-trimethylheptan-3-ol
CID 20577986
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 159070558
(5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]hexane
CID 169306082
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
3,4,8,8-tetramethylnonan-1-ol
CID 58843211
2,2,3,7,7-pentamethyloctan-4-ol
CID 156689704
2-(4,4-dimethylpentyl)-2-(hydroxymethyl)propane-1,3-diol
CID 141028756
methane;2,2,6-trimethyl-5-propan-2-ylheptane
CID 160668864

Frequently Asked Questions

What is the IUPAC name of 2,2,3,6,6-pentamethylheptan-1-ol?
The IUPAC name of 2,2,3,6,6-pentamethylheptan-1-ol (CID 91591586) is 2,2,3,6,6-pentamethylheptan-1-ol.
What is the SMILES notation for 2,2,3,6,6-pentamethylheptan-1-ol?
The canonical SMILES for 2,2,3,6,6-pentamethylheptan-1-ol is CC(CCC(C)(C)C)C(C)(C)CO.
What is the InChIKey of 2,2,3,6,6-pentamethylheptan-1-ol?
The InChIKey is QBUKCVDKFCEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-10(12(5,6)9-13)7-8-11(2,3)4/h10,13H,7-9H2,1-6H3.
What are the key properties of 2,2,3,6,6-pentamethylheptan-1-ol?
2,2,3,6,6-pentamethylheptan-1-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 2,2,3,6,6-pentamethylheptan-1-ol is sourced from PubChem (CID 91591586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).