1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one

C14H26O3 — CID 139254017

IUPAC1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one
SMILESCCCCCCC(=O)CC1COCC(CC)O1
InChIInChI=1S/C14H26O3/c1-3-5-6-7-8-12(15)9-14-11-16-10-13(4-2)17-14/h13-14H,3-11H2,1-2H3
InChIKeyABDBAEDCQDOLQU-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.11
Rot. Bonds8

About 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one

1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one (PubChem CID 139254017) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one.

Molecular Properties

Compound Name1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one
PubChem CID139254017
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one
SMILESCCCCCCC(=O)CC1COCC(CC)O1
InChIInChI=1S/C14H26O3/c1-3-5-6-7-8-12(15)9-14-11-16-10-13(4-2)17-14/h13-14H,3-11H2,1-2H3
InChIKeyABDBAEDCQDOLQU-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-ethyl-1,4-dioxan-2-yl)octan-2-one?
The IUPAC name of 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one (CID 139254017) is 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one.
What is the SMILES notation for 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one?
The canonical SMILES for 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one is CCCCCCC(=O)CC1COCC(CC)O1.
What is the InChIKey of 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one?
The InChIKey is ABDBAEDCQDOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-6-7-8-12(15)9-14-11-16-10-13(4-2)17-14/h13-14H,3-11H2,1-2H3.
What are the key properties of 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one?
1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one has a molecular weight of 242.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-1,4-dioxan-2-yl)octan-2-one is sourced from PubChem (CID 139254017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).