17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C22H36O5 — CID 4222961

IUPAC17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCCC(C)c1cc2c(cc1C(C)CC)OCCOCCOCCOCCO2
InChIInChI=1S/C22H36O5/c1-5-17(3)19-15-21-22(16-20(19)18(4)6-2)27-14-12-25-10-8-23-7-9-24-11-13-26-21/h15-18H,5-14H2,1-4H3
InChIKeyXHJKANYIENENGN-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.53
Rot. Bonds4

About 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 4222961) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID4222961
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESCCC(C)c1cc2c(cc1C(C)CC)OCCOCCOCCOCCO2
InChIInChI=1S/C22H36O5/c1-5-17(3)19-15-21-22(16-20(19)18(4)6-2)27-14-12-25-10-8-23-7-9-24-11-13-26-21/h15-18H,5-14H2,1-4H3
InChIKeyXHJKANYIENENGN-UHFFFAOYSA-N
XLogP4.53
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene with MolForge

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Related Compounds

2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
7-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 155120601
2,25-bis(2-methylpropyl)-6,9,12,15,18,21,29,32,35,38,41,44-dodecaoxapentacyclo[24.20.0.03,24.05,22.028,45]hexatetraconta-1,3,5(22),23,25,27,45-heptaene
CID 15832776
17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 11419643
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
6-chloro-7-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922297

Frequently Asked Questions

What is the IUPAC name of 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 4222961) is 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is CCC(C)c1cc2c(cc1C(C)CC)OCCOCCOCCOCCO2.
What is the InChIKey of 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is XHJKANYIENENGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-17(3)19-15-21-22(16-20(19)18(4)6-2)27-14-12-25-10-8-23-7-9-24-11-13-26-21/h15-18H,5-14H2,1-4H3.
What are the key properties of 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 380.53 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 4222961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).