[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate

C17H32O5 — CID 23404581

IUPAC[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
SMILESCCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1
InChIInChI=1S/C17H32O5/c1-5-7-8-17-21-15(6-2)11-16(22-17)10-14(19)9-12(3)20-13(4)18/h12,14-17,19H,5-11H2,1-4H3
InChIKeyPBMBFJCOEXGLET-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.18
Rot. Bonds9

About [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate

[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate (PubChem CID 23404581) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
PubChem CID23404581
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
SMILESCCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1
InChIInChI=1S/C17H32O5/c1-5-7-8-17-21-15(6-2)11-16(22-17)10-14(19)9-12(3)20-13(4)18/h12,14-17,19H,5-11H2,1-4H3
InChIKeyPBMBFJCOEXGLET-UHFFFAOYSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The IUPAC name of [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate (CID 23404581) is [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate.
What is the SMILES notation for [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The canonical SMILES for [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate is CCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1.
What is the InChIKey of [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The InChIKey is PBMBFJCOEXGLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-7-8-17-21-15(6-2)11-16(22-17)10-14(19)9-12(3)20-13(4)18/h12,14-17,19H,5-11H2,1-4H3.
What are the key properties of [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
[5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate has a molecular weight of 316.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-butyl-6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate is sourced from PubChem (CID 23404581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).