[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate

C17H32O5 — CID 20668153

IUPAC[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate
SMILESCCC(O)CCC(CCC1CC(CC)OC(C)O1)OC(C)=O
InChIInChI=1S/C17H32O5/c1-5-14(19)7-8-16(20-12(3)18)9-10-17-11-15(6-2)21-13(4)22-17/h13-17,19H,5-11H2,1-4H3
InChIKeyRQDSLPAQEVSBFZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.18
Rot. Bonds9

About [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate

[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate (PubChem CID 20668153) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate.

Molecular Properties

Compound Name[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate
PubChem CID20668153
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate
SMILESCCC(O)CCC(CCC1CC(CC)OC(C)O1)OC(C)=O
InChIInChI=1S/C17H32O5/c1-5-14(19)7-8-16(20-12(3)18)9-10-17-11-15(6-2)21-13(4)22-17/h13-17,19H,5-11H2,1-4H3
InChIKeyRQDSLPAQEVSBFZ-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 [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate?
The IUPAC name of [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate (CID 20668153) is [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate.
What is the SMILES notation for [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate?
The canonical SMILES for [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate is CCC(O)CCC(CCC1CC(CC)OC(C)O1)OC(C)=O.
What is the InChIKey of [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate?
The InChIKey is RQDSLPAQEVSBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-14(19)7-8-16(20-12(3)18)9-10-17-11-15(6-2)21-13(4)22-17/h13-17,19H,5-11H2,1-4H3.
What are the key properties of [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate?
[1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-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 [1-(6-ethyl-2-methyl-1,3-dioxan-4-yl)-6-hydroxyoctan-3-yl] acetate is sourced from PubChem (CID 20668153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).