2-ethyl-3-methylhexane-1,5-diol

C9H20O2 — CID 137353593

IUPAC2-ethyl-3-methylhexane-1,5-diol
SMILESCCC(CO)C(C)CC(C)O
InChIInChI=1S/C9H20O2/c1-4-9(6-10)7(2)5-8(3)11/h7-11H,4-6H2,1-3H3
InChIKeyYEPVFTUTZVSSSD-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds5

About 2-ethyl-3-methylhexane-1,5-diol

2-ethyl-3-methylhexane-1,5-diol (PubChem CID 137353593) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-ethyl-3-methylhexane-1,5-diol.

Molecular Properties

Compound Name2-ethyl-3-methylhexane-1,5-diol
PubChem CID137353593
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2-ethyl-3-methylhexane-1,5-diol
SMILESCCC(CO)C(C)CC(C)O
InChIInChI=1S/C9H20O2/c1-4-9(6-10)7(2)5-8(3)11/h7-11H,4-6H2,1-3H3
InChIKeyYEPVFTUTZVSSSD-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylhexane-1,5-diol?
The IUPAC name of 2-ethyl-3-methylhexane-1,5-diol (CID 137353593) is 2-ethyl-3-methylhexane-1,5-diol.
What is the SMILES notation for 2-ethyl-3-methylhexane-1,5-diol?
The canonical SMILES for 2-ethyl-3-methylhexane-1,5-diol is CCC(CO)C(C)CC(C)O.
What is the InChIKey of 2-ethyl-3-methylhexane-1,5-diol?
The InChIKey is YEPVFTUTZVSSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-4-9(6-10)7(2)5-8(3)11/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-3-methylhexane-1,5-diol?
2-ethyl-3-methylhexane-1,5-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylhexane-1,5-diol is sourced from PubChem (CID 137353593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).