4-methyl-1,2-dioxacyclodocosane

C21H42O2 — CID 87617412

IUPAC4-methyl-1,2-dioxacyclodocosane
SMILESCC1CCCCCCCCCCCCCCCCCCOOC1
InChIInChI=1S/C21H42O2/c1-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-21/h21H,2-20H2,1H3
InChIKeyNFICJGUBPLPPSM-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.22
Rot. Bonds

About 4-methyl-1,2-dioxacyclodocosane

4-methyl-1,2-dioxacyclodocosane (PubChem CID 87617412) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 4-methyl-1,2-dioxacyclodocosane.

Molecular Properties

Compound Name4-methyl-1,2-dioxacyclodocosane
PubChem CID87617412
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name4-methyl-1,2-dioxacyclodocosane
SMILESCC1CCCCCCCCCCCCCCCCCCOOC1
InChIInChI=1S/C21H42O2/c1-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-21/h21H,2-20H2,1H3
InChIKeyNFICJGUBPLPPSM-UHFFFAOYSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2-dioxacyclodocosane?
The IUPAC name of 4-methyl-1,2-dioxacyclodocosane (CID 87617412) is 4-methyl-1,2-dioxacyclodocosane.
What is the SMILES notation for 4-methyl-1,2-dioxacyclodocosane?
The canonical SMILES for 4-methyl-1,2-dioxacyclodocosane is CC1CCCCCCCCCCCCCCCCCCOOC1.
What is the InChIKey of 4-methyl-1,2-dioxacyclodocosane?
The InChIKey is NFICJGUBPLPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-22-23-20-21/h21H,2-20H2,1H3.
What are the key properties of 4-methyl-1,2-dioxacyclodocosane?
4-methyl-1,2-dioxacyclodocosane has a molecular weight of 326.57 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2-dioxacyclodocosane is sourced from PubChem (CID 87617412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).