1,8-dioxacyclotetradecane-2,9-dione

C12H20O4 — CID 10868051

IUPAC1,8-dioxacyclotetradecane-2,9-dione
SMILESO=C1CCCCCOC(=O)CCCCCO1
InChIInChI=1S/C12H20O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-10H2
InChIKeyNUTDOUGNQAMWBU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.21
Rot. Bonds

About 1,8-dioxacyclotetradecane-2,9-dione

1,8-dioxacyclotetradecane-2,9-dione (PubChem CID 10868051) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,8-dioxacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name1,8-dioxacyclotetradecane-2,9-dione
PubChem CID10868051
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1,8-dioxacyclotetradecane-2,9-dione
SMILESO=C1CCCCCOC(=O)CCCCCO1
InChIInChI=1S/C12H20O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-10H2
InChIKeyNUTDOUGNQAMWBU-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dioxacyclotetradecane-2,9-dione?
The IUPAC name of 1,8-dioxacyclotetradecane-2,9-dione (CID 10868051) is 1,8-dioxacyclotetradecane-2,9-dione.
What is the SMILES notation for 1,8-dioxacyclotetradecane-2,9-dione?
The canonical SMILES for 1,8-dioxacyclotetradecane-2,9-dione is O=C1CCCCCOC(=O)CCCCCO1.
What is the InChIKey of 1,8-dioxacyclotetradecane-2,9-dione?
The InChIKey is NUTDOUGNQAMWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c13-11-7-3-1-5-9-15-12(14)8-4-2-6-10-16-11/h1-10H2.
What are the key properties of 1,8-dioxacyclotetradecane-2,9-dione?
1,8-dioxacyclotetradecane-2,9-dione has a molecular weight of 228.29 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dioxacyclotetradecane-2,9-dione is sourced from PubChem (CID 10868051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).