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

C20H52O5 — CID 158241686

IUPAC[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane
SMILESC.C.C.C.C.C.C.CCC1CC(CC(O)CC(C)OC(C)=O)OCO1
InChIInChI=1S/C13H24O5.7CH4/c1-4-12-7-13(17-8-16-12)6-11(15)5-9(2)18-10(3)14;;;;;;;/h9,11-13,15H,4-8H2,1-3H3;7*1H4
InChIKeyGFPPVDNGSIXOGA-UHFFFAOYSA-N
MW372.63 g/mol
LogP6.07
Rot. Bonds6

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

[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane (PubChem CID 158241686) has the molecular formula C20H52O5 and a molecular weight of 372.63 g/mol. Its IUPAC name is [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane.

Molecular Properties

Compound Name[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane
PubChem CID158241686
Molecular FormulaC20H52O5
Molecular Weight372.63 g/mol
Exact Mass372.38
IUPAC Name[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane
SMILESC.C.C.C.C.C.C.CCC1CC(CC(O)CC(C)OC(C)=O)OCO1
InChIInChI=1S/C13H24O5.7CH4/c1-4-12-7-13(17-8-16-12)6-11(15)5-9(2)18-10(3)14;;;;;;;/h9,11-13,15H,4-8H2,1-3H3;7*1H4
InChIKeyGFPPVDNGSIXOGA-UHFFFAOYSA-N
XLogP6.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane?
The IUPAC name of [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane (CID 158241686) is [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane.
What is the SMILES notation for [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane?
The canonical SMILES for [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane is C.C.C.C.C.C.C.CCC1CC(CC(O)CC(C)OC(C)=O)OCO1.
What is the InChIKey of [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane?
The InChIKey is GFPPVDNGSIXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5.7CH4/c1-4-12-7-13(17-8-16-12)6-11(15)5-9(2)18-10(3)14;;;;;;;/h9,11-13,15H,4-8H2,1-3H3;7*1H4.
What are the key properties of [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane?
[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane has a molecular weight of 372.63 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate;methane is sourced from PubChem (CID 158241686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).