2,2-dimethoxycyclooctan-1-one

C10H18O3 — CID 54523284

IUPAC2,2-dimethoxycyclooctan-1-one
SMILESCOC1(OC)CCCCCCC1=O
InChIInChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9(10)11/h3-8H2,1-2H3
InChIKeyYRIXTRQPEOOWFQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.90
Rot. Bonds2

About 2,2-dimethoxycyclooctan-1-one

2,2-dimethoxycyclooctan-1-one (PubChem CID 54523284) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2-dimethoxycyclooctan-1-one.

Molecular Properties

Compound Name2,2-dimethoxycyclooctan-1-one
PubChem CID54523284
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,2-dimethoxycyclooctan-1-one
SMILESCOC1(OC)CCCCCCC1=O
InChIInChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9(10)11/h3-8H2,1-2H3
InChIKeyYRIXTRQPEOOWFQ-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxycyclooctan-1-one?
The IUPAC name of 2,2-dimethoxycyclooctan-1-one (CID 54523284) is 2,2-dimethoxycyclooctan-1-one.
What is the SMILES notation for 2,2-dimethoxycyclooctan-1-one?
The canonical SMILES for 2,2-dimethoxycyclooctan-1-one is COC1(OC)CCCCCCC1=O.
What is the InChIKey of 2,2-dimethoxycyclooctan-1-one?
The InChIKey is YRIXTRQPEOOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9(10)11/h3-8H2,1-2H3.
What are the key properties of 2,2-dimethoxycyclooctan-1-one?
2,2-dimethoxycyclooctan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxycyclooctan-1-one is sourced from PubChem (CID 54523284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).