2-ethyl-1-(oxan-4-yl)butane-1,2-diol

C11H22O3 — CID 103449502

IUPAC2-ethyl-1-(oxan-4-yl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)C1CCOCC1
InChIInChI=1S/C11H22O3/c1-3-11(13,4-2)10(12)9-5-7-14-8-6-9/h9-10,12-13H,3-8H2,1-2H3
InChIKeyACUGXXVUKNBNBC-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.33
Rot. Bonds4

About 2-ethyl-1-(oxan-4-yl)butane-1,2-diol

2-ethyl-1-(oxan-4-yl)butane-1,2-diol (PubChem CID 103449502) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-ethyl-1-(oxan-4-yl)butane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-1-(oxan-4-yl)butane-1,2-diol
PubChem CID103449502
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-ethyl-1-(oxan-4-yl)butane-1,2-diol
SMILESCCC(O)(CC)C(O)C1CCOCC1
InChIInChI=1S/C11H22O3/c1-3-11(13,4-2)10(12)9-5-7-14-8-6-9/h9-10,12-13H,3-8H2,1-2H3
InChIKeyACUGXXVUKNBNBC-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(oxan-4-yl)butane-1,2-diol?
The IUPAC name of 2-ethyl-1-(oxan-4-yl)butane-1,2-diol (CID 103449502) is 2-ethyl-1-(oxan-4-yl)butane-1,2-diol.
What is the SMILES notation for 2-ethyl-1-(oxan-4-yl)butane-1,2-diol?
The canonical SMILES for 2-ethyl-1-(oxan-4-yl)butane-1,2-diol is CCC(O)(CC)C(O)C1CCOCC1.
What is the InChIKey of 2-ethyl-1-(oxan-4-yl)butane-1,2-diol?
The InChIKey is ACUGXXVUKNBNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-11(13,4-2)10(12)9-5-7-14-8-6-9/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-1-(oxan-4-yl)butane-1,2-diol?
2-ethyl-1-(oxan-4-yl)butane-1,2-diol has a molecular weight of 202.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(oxan-4-yl)butane-1,2-diol is sourced from PubChem (CID 103449502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).