9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C23H38O6 — CID 89152052

IUPAC9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)OCCCCCCCCCOC(=O)C2CCC3OC3C2)CCO1
InChIInChI=1S/C23H38O6/c1-17-15-19(11-14-26-17)23(25)28-13-8-6-4-2-3-5-7-12-27-22(24)18-9-10-20-21(16-18)29-20/h17-21H,2-16H2,1H3
InChIKeyFZHBXJDBPJQFGN-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.19
Rot. Bonds12

About 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89152052) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89152052
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)OCCCCCCCCCOC(=O)C2CCC3OC3C2)CCO1
InChIInChI=1S/C23H38O6/c1-17-15-19(11-14-26-17)23(25)28-13-8-6-4-2-3-5-7-12-27-22(24)18-9-10-20-21(16-18)29-20/h17-21H,2-16H2,1H3
InChIKeyFZHBXJDBPJQFGN-UHFFFAOYSA-N
XLogP4.19
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate
CID 134513865
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269
4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98152753
ethyl 2-methyloxane-4-carboxylate
CID 131105017
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656

Frequently Asked Questions

What is the IUPAC name of 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89152052) is 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC(C(=O)OCCCCCCCCCOC(=O)C2CCC3OC3C2)CCO1.
What is the InChIKey of 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FZHBXJDBPJQFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-17-15-19(11-14-26-17)23(25)28-13-8-6-4-2-3-5-7-12-27-22(24)18-9-10-20-21(16-18)29-20/h17-21H,2-16H2,1H3.
What are the key properties of 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 410.55 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methyloxane-4-carbonyl)oxynonyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89152052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).