3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione

C18H28O4 — CID 627991

IUPAC3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione
SMILESCCCCCCCCCC1CC(=O)C23OC2(CCCC3=O)O1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-14-13-16(20)18-15(19)11-9-12-17(18,21-14)22-18/h14H,2-13H2,1H3
InChIKeyDDZFRBVIDTWKPO-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.70
Rot. Bonds8

About 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione

3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione (PubChem CID 627991) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione.

Molecular Properties

Compound Name3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione
PubChem CID627991
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione
SMILESCCCCCCCCCC1CC(=O)C23OC2(CCCC3=O)O1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-14-13-16(20)18-15(19)11-9-12-17(18,21-14)22-18/h14H,2-13H2,1H3
InChIKeyDDZFRBVIDTWKPO-UHFFFAOYSA-N
XLogP3.70
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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4-dodecyloxetan-2-one
CID 90110174
6-icosyloxan-2-one
CID 100966702
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
8-octyloxocan-2-one
CID 90108064
(1R,6R,12R)-1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
CID 11727136
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 71380450

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione?
The IUPAC name of 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione (CID 627991) is 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione.
What is the SMILES notation for 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione?
The canonical SMILES for 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione is CCCCCCCCCC1CC(=O)C23OC2(CCCC3=O)O1.
What is the InChIKey of 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione?
The InChIKey is DDZFRBVIDTWKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-10-14-13-16(20)18-15(19)11-9-12-17(18,21-14)22-18/h14H,2-13H2,1H3.
What are the key properties of 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione?
3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione has a molecular weight of 308.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-2,11-dioxatricyclo[4.4.1.01,6]undecane-5,7-dione is sourced from PubChem (CID 627991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).