13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene

C22H24O3 — CID 12061879

IUPAC13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene
SMILESCCCCc1oc(CCCC)c2c1Oc1cc3ccccc3cc1O2
InChIInChI=1S/C22H24O3/c1-3-5-11-17-21-22(18(23-17)12-6-4-2)25-20-14-16-10-8-7-9-15(16)13-19(20)24-21/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyFRNZHWFKYYQVOQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP7.02
Rot. Bonds6

About 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene

13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene (PubChem CID 12061879) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene.

Molecular Properties

Compound Name13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene
PubChem CID12061879
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene
SMILESCCCCc1oc(CCCC)c2c1Oc1cc3ccccc3cc1O2
InChIInChI=1S/C22H24O3/c1-3-5-11-17-21-22(18(23-17)12-6-4-2)25-20-14-16-10-8-7-9-15(16)13-19(20)24-21/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyFRNZHWFKYYQVOQ-UHFFFAOYSA-N
XLogP7.02
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene?
The IUPAC name of 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene (CID 12061879) is 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene.
What is the SMILES notation for 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene?
The canonical SMILES for 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene is CCCCc1oc(CCCC)c2c1Oc1cc3ccccc3cc1O2.
What is the InChIKey of 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene?
The InChIKey is FRNZHWFKYYQVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-5-11-17-21-22(18(23-17)12-6-4-2)25-20-14-16-10-8-7-9-15(16)13-19(20)24-21/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene?
13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene has a molecular weight of 336.43 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene is sourced from PubChem (CID 12061879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).