2-tert-butyl-4-ethylhexan-1-ol

C12H26O — CID 83138280

IUPAC2-tert-butyl-4-ethylhexan-1-ol
SMILESCCC(CC)CC(CO)C(C)(C)C
InChIInChI=1S/C12H26O/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyXTTFJVQUKVBQFT-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.47
Rot. Bonds5

About 2-tert-butyl-4-ethylhexan-1-ol

2-tert-butyl-4-ethylhexan-1-ol (PubChem CID 83138280) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-tert-butyl-4-ethylhexan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-4-ethylhexan-1-ol
PubChem CID83138280
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2-tert-butyl-4-ethylhexan-1-ol
SMILESCCC(CC)CC(CO)C(C)(C)C
InChIInChI=1S/C12H26O/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyXTTFJVQUKVBQFT-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

3-(chloromethyl)-5-ethyl-2,2-dimethylheptane
CID 83138682
2-(2,2-difluoroethyl)-3,3-dimethylbutan-1-ol
CID 170403892
5-tert-butyl-7-ethyl-3-methylundecane
CID 178132881
5-ethyl-2-methylheptane-2,3-diol
CID 103449113
2-ethyl-3,3-dimethylbutan-1-ol;3-ethyl-2,2,4-trimethylpentane;2,2,4,4-tetramethylpentane
CID 163898704
2-tert-butyl-4-ethyloctan-1-amine
CID 83139279
2-(4-amino-2-ethylpentyl)propane-1,3-diol
CID 89289933
(5S)-3-ethyl-5-methylheptane
CID 59094044
3-ethylpentane;2,2,3-trimethylbutane
CID 159696459
6-hydroxy-3,5-bis(hydroxymethyl)-2-methyl-2-sulfanylhexanoic acid
CID 166652046
5-ethyl-7-methylnonane-1,2-diol
CID 87744088
(2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 89006071

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethylhexan-1-ol?
The IUPAC name of 2-tert-butyl-4-ethylhexan-1-ol (CID 83138280) is 2-tert-butyl-4-ethylhexan-1-ol.
What is the SMILES notation for 2-tert-butyl-4-ethylhexan-1-ol?
The canonical SMILES for 2-tert-butyl-4-ethylhexan-1-ol is CCC(CC)CC(CO)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-ethylhexan-1-ol?
The InChIKey is XTTFJVQUKVBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-6-10(7-2)8-11(9-13)12(3,4)5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 2-tert-butyl-4-ethylhexan-1-ol?
2-tert-butyl-4-ethylhexan-1-ol has a molecular weight of 186.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethylhexan-1-ol is sourced from PubChem (CID 83138280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).