1,4-dioxan-2-yl 2-ethyloctanoate

C14H26O4 — CID 68531125

IUPAC1,4-dioxan-2-yl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1COCCO1
InChIInChI=1S/C14H26O4/c1-3-5-6-7-8-12(4-2)14(15)18-13-11-16-9-10-17-13/h12-13H,3-11H2,1-2H3
InChIKeyJAPYEECPUGQSER-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.90
Rot. Bonds8

About 1,4-dioxan-2-yl 2-ethyloctanoate

1,4-dioxan-2-yl 2-ethyloctanoate (PubChem CID 68531125) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,4-dioxan-2-yl 2-ethyloctanoate.

Molecular Properties

Compound Name1,4-dioxan-2-yl 2-ethyloctanoate
PubChem CID68531125
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1,4-dioxan-2-yl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)OC1COCCO1
InChIInChI=1S/C14H26O4/c1-3-5-6-7-8-12(4-2)14(15)18-13-11-16-9-10-17-13/h12-13H,3-11H2,1-2H3
InChIKeyJAPYEECPUGQSER-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-dioxan-2-yl 2-ethyloctanoate?
The IUPAC name of 1,4-dioxan-2-yl 2-ethyloctanoate (CID 68531125) is 1,4-dioxan-2-yl 2-ethyloctanoate.
What is the SMILES notation for 1,4-dioxan-2-yl 2-ethyloctanoate?
The canonical SMILES for 1,4-dioxan-2-yl 2-ethyloctanoate is CCCCCCC(CC)C(=O)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl 2-ethyloctanoate?
The InChIKey is JAPYEECPUGQSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-6-7-8-12(4-2)14(15)18-13-11-16-9-10-17-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1,4-dioxan-2-yl 2-ethyloctanoate?
1,4-dioxan-2-yl 2-ethyloctanoate has a molecular weight of 258.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl 2-ethyloctanoate is sourced from PubChem (CID 68531125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).