2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one

C13H22O3 — CID 102370102

IUPAC2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one
SMILESO=C1CCCCCCC1CC1OCCCO1
InChIInChI=1S/C13H22O3/c14-12-7-4-2-1-3-6-11(12)10-13-15-8-5-9-16-13/h11,13H,1-10H2
InChIKeyYAECJQQKSXRPFL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds2

About 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one

2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one (PubChem CID 102370102) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one.

Molecular Properties

Compound Name2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one
PubChem CID102370102
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one
SMILESO=C1CCCCCCC1CC1OCCCO1
InChIInChI=1S/C13H22O3/c14-12-7-4-2-1-3-6-11(12)10-13-15-8-5-9-16-13/h11,13H,1-10H2
InChIKeyYAECJQQKSXRPFL-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one?
The IUPAC name of 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one (CID 102370102) is 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one.
What is the SMILES notation for 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one?
The canonical SMILES for 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one is O=C1CCCCCCC1CC1OCCCO1.
What is the InChIKey of 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one?
The InChIKey is YAECJQQKSXRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c14-12-7-4-2-1-3-6-11(12)10-13-15-8-5-9-16-13/h11,13H,1-10H2.
What are the key properties of 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one?
2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxan-2-ylmethyl)cyclooctan-1-one is sourced from PubChem (CID 102370102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).