1-(5-octyl-1,3-dioxan-5-yl)ethanone

C14H26O3 — CID 19895266

IUPAC1-(5-octyl-1,3-dioxan-5-yl)ethanone
SMILESCCCCCCCCC1(C(C)=O)COCOC1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-14(13(2)15)10-16-12-17-11-14/h3-12H2,1-2H3
InChIKeyAKEXHFMURFUHAF-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds8

About 1-(5-octyl-1,3-dioxan-5-yl)ethanone

1-(5-octyl-1,3-dioxan-5-yl)ethanone (PubChem CID 19895266) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(5-octyl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name1-(5-octyl-1,3-dioxan-5-yl)ethanone
PubChem CID19895266
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(5-octyl-1,3-dioxan-5-yl)ethanone
SMILESCCCCCCCCC1(C(C)=O)COCOC1
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-14(13(2)15)10-16-12-17-11-14/h3-12H2,1-2H3
InChIKeyAKEXHFMURFUHAF-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-(5-octyl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 1-(5-octyl-1,3-dioxan-5-yl)ethanone (CID 19895266) is 1-(5-octyl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 1-(5-octyl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 1-(5-octyl-1,3-dioxan-5-yl)ethanone is CCCCCCCCC1(C(C)=O)COCOC1.
What is the InChIKey of 1-(5-octyl-1,3-dioxan-5-yl)ethanone?
The InChIKey is AKEXHFMURFUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-14(13(2)15)10-16-12-17-11-14/h3-12H2,1-2H3.
What are the key properties of 1-(5-octyl-1,3-dioxan-5-yl)ethanone?
1-(5-octyl-1,3-dioxan-5-yl)ethanone has a molecular weight of 242.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-octyl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 19895266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).