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

C18H34O5 — CID 23404586

IUPAC[5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
SMILESCCCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1
InChIInChI=1S/C18H34O5/c1-5-7-8-9-18-22-16(6-2)12-17(23-18)11-15(20)10-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3
InChIKeyOBOHRSMXZAXOLQ-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.57
Rot. Bonds10

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

[5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate (PubChem CID 23404586) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
PubChem CID23404586
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name[5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate
SMILESCCCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1
InChIInChI=1S/C18H34O5/c1-5-7-8-9-18-22-16(6-2)12-17(23-18)11-15(20)10-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3
InChIKeyOBOHRSMXZAXOLQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The IUPAC name of [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate (CID 23404586) is [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate.
What is the SMILES notation for [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The canonical SMILES for [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate is CCCCCC1OC(CC)CC(CC(O)CC(C)OC(C)=O)O1.
What is the InChIKey of [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
The InChIKey is OBOHRSMXZAXOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-7-8-9-18-22-16(6-2)12-17(23-18)11-15(20)10-13(3)21-14(4)19/h13,15-18,20H,5-12H2,1-4H3.
What are the key properties of [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate?
[5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-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 [5-(6-ethyl-2-pentyl-1,3-dioxan-4-yl)-4-hydroxypentan-2-yl] acetate is sourced from PubChem (CID 23404586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).