[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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Related Compounds

[5-(6-ethyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
CID 20683523
[5-[6-[(6-ethyl-2-propyl-1,3-dioxan-4-yl)methyl]-2-pentyl-1,3-dioxan-4-yl]-4-hydroxypentan-2-yl] acetate
CID 23404585
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
4-hydroxypentan-2-yl acetate;methane
CID 161366769
4-hydroxyoctan-2-yl acetate
CID 21337080
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-acetyloxyhexan-2-yl acetate;butan-2-ol;4-ethyl-6-methyl-2-propyl-1,3-dioxane
CID 160642242
butan-2-ol;butan-2-yl acetate;4-ethyl-2,6-dimethyl-1,3-dioxane
CID 160815637
4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;methane;hydrate
CID 161259671
4-ethyl-6-methyl-1,3-dioxane;formaldehyde;hexane-2,4-diol;hydron;hydrate
CID 158963070
[1-(2-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-4-yl)-4-hydroxypentan-2-yl] acetate
CID 54542667
4-methyl-1-(oxiran-2-yl)pentan-2-ol
CID 102308160

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).