3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate

C19H30O6 — CID 134513865

IUPAC3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate
SMILESCC1CC(C(=O)OCCCOC(=O)C2CCCC3OC3CC2)CCO1
InChIInChI=1S/C19H30O6/c1-13-12-15(8-11-22-13)19(21)24-10-3-9-23-18(20)14-4-2-5-16-17(25-16)7-6-14/h13-17H,2-12H2,1H3
InChIKeyAAONFILEERCHGG-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.63
Rot. Bonds6

About 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate

3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate (PubChem CID 134513865) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate.

Molecular Properties

Compound Name3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate
PubChem CID134513865
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate
SMILESCC1CC(C(=O)OCCCOC(=O)C2CCCC3OC3CC2)CCO1
InChIInChI=1S/C19H30O6/c1-13-12-15(8-11-22-13)19(21)24-10-3-9-23-18(20)14-4-2-5-16-17(25-16)7-6-14/h13-17H,2-12H2,1H3
InChIKeyAAONFILEERCHGG-UHFFFAOYSA-N
XLogP2.63
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate?
The IUPAC name of 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate (CID 134513865) is 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate.
What is the SMILES notation for 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate?
The canonical SMILES for 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate is CC1CC(C(=O)OCCCOC(=O)C2CCCC3OC3CC2)CCO1.
What is the InChIKey of 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate?
The InChIKey is AAONFILEERCHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-13-12-15(8-11-22-13)19(21)24-10-3-9-23-18(20)14-4-2-5-16-17(25-16)7-6-14/h13-17H,2-12H2,1H3.
What are the key properties of 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate?
3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloxane-4-carbonyl)oxypropyl 9-oxabicyclo[6.1.0]nonane-4-carboxylate is sourced from PubChem (CID 134513865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).