2-tert-butyl-4-ethylhexane-1,3-diol

C12H26O2 — CID 88823299

IUPAC2-tert-butyl-4-ethylhexane-1,3-diol
SMILESCCC(CC)C(O)C(CO)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-6-9(7-2)11(14)10(8-13)12(3,4)5/h9-11,13-14H,6-8H2,1-5H3
InChIKeyOXERACXAWUEKLW-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.44
Rot. Bonds5

About 2-tert-butyl-4-ethylhexane-1,3-diol

2-tert-butyl-4-ethylhexane-1,3-diol (PubChem CID 88823299) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-tert-butyl-4-ethylhexane-1,3-diol.

Molecular Properties

Compound Name2-tert-butyl-4-ethylhexane-1,3-diol
PubChem CID88823299
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-tert-butyl-4-ethylhexane-1,3-diol
SMILESCCC(CC)C(O)C(CO)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-6-9(7-2)11(14)10(8-13)12(3,4)5/h9-11,13-14H,6-8H2,1-5H3
InChIKeyOXERACXAWUEKLW-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-4-tert-butylpentane-1,2,3,5-tetrol
CID 58201927
(2R,3R)-2-tert-butylbutane-1,3-diol
CID 130875364
2-ethyl-4-propan-2-ylpentane-1,3,5-triol
CID 118683289
2-tert-butyloctadecane-1,3-diol
CID 137437929
3-amino-5-ethyl-2-methylheptan-4-ol
CID 115347574
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
2,4-diethyl-3-hydroxyhexanenitrile
CID 79136880
3-tert-butyl-4-ethyl-2,2-dimethylhexane
CID 57493156
4-ethylhexane-1,3-diol
CID 57229845
(2R)-2-amino-3-ethylpentan-1-ol;hydrochloride
CID 176655743
2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
CID 18699503

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethylhexane-1,3-diol?
The IUPAC name of 2-tert-butyl-4-ethylhexane-1,3-diol (CID 88823299) is 2-tert-butyl-4-ethylhexane-1,3-diol.
What is the SMILES notation for 2-tert-butyl-4-ethylhexane-1,3-diol?
The canonical SMILES for 2-tert-butyl-4-ethylhexane-1,3-diol is CCC(CC)C(O)C(CO)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-ethylhexane-1,3-diol?
The InChIKey is OXERACXAWUEKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-6-9(7-2)11(14)10(8-13)12(3,4)5/h9-11,13-14H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-4-ethylhexane-1,3-diol?
2-tert-butyl-4-ethylhexane-1,3-diol has a molecular weight of 202.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethylhexane-1,3-diol is sourced from PubChem (CID 88823299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).