4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H30O6 — CID 20615424

IUPAC4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC1CCC(C(=O)OCCCCOC(=O)C2CCC3OC3C2)CC1
InChIInChI=1S/C19H30O6/c1-22-15-7-4-13(5-8-15)18(20)23-10-2-3-11-24-19(21)14-6-9-16-17(12-14)25-16/h13-17H,2-12H2,1H3
InChIKeyFGWOBICFQDHBPU-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.63
Rot. Bonds8

About 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20615424) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20615424
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC1CCC(C(=O)OCCCCOC(=O)C2CCC3OC3C2)CC1
InChIInChI=1S/C19H30O6/c1-22-15-7-4-13(5-8-15)18(20)23-10-2-3-11-24-19(21)14-6-9-16-17(12-14)25-16/h13-17H,2-12H2,1H3
InChIKeyFGWOBICFQDHBPU-UHFFFAOYSA-N
XLogP2.63
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20615424) is 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC1CCC(C(=O)OCCCCOC(=O)C2CCC3OC3C2)CC1.
What is the InChIKey of 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FGWOBICFQDHBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-22-15-7-4-13(5-8-15)18(20)23-10-2-3-11-24-19(21)14-6-9-16-17(12-14)25-16/h13-17H,2-12H2,1H3.
What are the key properties of 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycyclohexanecarbonyl)oxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20615424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).