[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate

C18H34O5 — CID 59502936

IUPAC[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate
SMILESCCCC1OC(CC)CC(CCC(O)CCC(C)OC(C)=O)O1
InChIInChI=1S/C18H34O5/c1-5-7-18-22-16(6-2)12-17(23-18)11-10-15(20)9-8-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3
InChIKeyMIXNTSHHSMMDQO-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.57
Rot. Bonds10

About [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate

[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate (PubChem CID 59502936) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate.

Molecular Properties

Compound Name[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate
PubChem CID59502936
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate
SMILESCCCC1OC(CC)CC(CCC(O)CCC(C)OC(C)=O)O1
InChIInChI=1S/C18H34O5/c1-5-7-18-22-16(6-2)12-17(23-18)11-10-15(20)9-8-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3
InChIKeyMIXNTSHHSMMDQO-UHFFFAOYSA-N
XLogP3.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate?
The IUPAC name of [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate (CID 59502936) is [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate.
What is the SMILES notation for [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate?
The canonical SMILES for [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate is CCCC1OC(CC)CC(CCC(O)CCC(C)OC(C)=O)O1.
What is the InChIKey of [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate?
The InChIKey is MIXNTSHHSMMDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-7-18-22-16(6-2)12-17(23-18)11-10-15(20)9-8-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3.
What are the key properties of [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate?
[7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate has a molecular weight of 330.47 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-5-hydroxyheptan-2-yl] acetate is sourced from PubChem (CID 59502936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).