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

C18H34O5 — CID 23391536

IUPAC[1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate
SMILESCCCC(CC(O)CC1CC(CC)OC(CCC)O1)OC(C)=O
InChIInChI=1S/C18H34O5/c1-5-8-16(21-13(4)19)10-14(20)11-17-12-15(7-3)22-18(23-17)9-6-2/h14-18,20H,5-12H2,1-4H3
InChIKeyCIFVJZYXVYUWHS-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.57
Rot. Bonds10

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

[1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate (PubChem CID 23391536) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate.

Molecular Properties

Compound Name[1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate
PubChem CID23391536
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate
SMILESCCCC(CC(O)CC1CC(CC)OC(CCC)O1)OC(C)=O
InChIInChI=1S/C18H34O5/c1-5-8-16(21-13(4)19)10-14(20)11-17-12-15(7-3)22-18(23-17)9-6-2/h14-18,20H,5-12H2,1-4H3
InChIKeyCIFVJZYXVYUWHS-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 [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate?
The IUPAC name of [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate (CID 23391536) is [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate.
What is the SMILES notation for [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate?
The canonical SMILES for [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate is CCCC(CC(O)CC1CC(CC)OC(CCC)O1)OC(C)=O.
What is the InChIKey of [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate?
The InChIKey is CIFVJZYXVYUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-8-16(21-13(4)19)10-14(20)11-17-12-15(7-3)22-18(23-17)9-6-2/h14-18,20H,5-12H2,1-4H3.
What are the key properties of [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate?
[1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-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 [1-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-2-hydroxyheptan-4-yl] acetate is sourced from PubChem (CID 23391536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).