2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol

C10H20O3 — CID 88519550

IUPAC2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol
SMILESCCC(CO)C(O)CCCC1CO1
InChIInChI=1S/C10H20O3/c1-2-8(6-11)10(12)5-3-4-9-7-13-9/h8-12H,2-7H2,1H3
InChIKeyNYIWOMSRFFJOMV-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.93
Rot. Bonds7

About 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol

2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol (PubChem CID 88519550) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol
PubChem CID88519550
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol
SMILESCCC(CO)C(O)CCCC1CO1
InChIInChI=1S/C10H20O3/c1-2-8(6-11)10(12)5-3-4-9-7-13-9/h8-12H,2-7H2,1H3
InChIKeyNYIWOMSRFFJOMV-UHFFFAOYSA-N
XLogP0.93
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol?
The IUPAC name of 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol (CID 88519550) is 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol.
What is the SMILES notation for 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol?
The canonical SMILES for 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol is CCC(CO)C(O)CCCC1CO1.
What is the InChIKey of 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol?
The InChIKey is NYIWOMSRFFJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-2-8(6-11)10(12)5-3-4-9-7-13-9/h8-12H,2-7H2,1H3.
What are the key properties of 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol?
2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol has a molecular weight of 188.27 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(oxiran-2-yl)hexane-1,3-diol is sourced from PubChem (CID 88519550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).