14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

C30H52O4 — CID 102066946

IUPAC14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESCCCCCCCCCCCCCCCCCCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-20-29-30(27-28)34-26-24-32-22-21-31-23-25-33-29/h19-20,27H,2-18,21-26H2,1H3
InChIKeyAKKSEAXZRCDYRZ-UHFFFAOYSA-N
MW476.74 g/mol
LogP8.30
Rot. Bonds17

About 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (PubChem CID 102066946) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.

Molecular Properties

Compound Name14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
PubChem CID102066946
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
SMILESCCCCCCCCCCCCCCCCCCc1ccc2c(c1)OCCOCCOCCO2
InChIInChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-20-29-30(27-28)34-26-24-32-22-21-31-23-25-33-29/h19-20,27H,2-18,21-26H2,1H3
InChIKeyAKKSEAXZRCDYRZ-UHFFFAOYSA-N
XLogP8.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12543485
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CID 102445384
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
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
18,19-dibromo-6,31-didodecyl-12,15,22,25-tetraoxahexacyclo[24.8.0.02,11.03,8.016,21.029,34]tetratriaconta-1(26),2(11),3(8),4,6,9,16,18,20,27,29(34),30,32-tridecaene
CID 101126933
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Frequently Asked Questions

What is the IUPAC name of 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The IUPAC name of 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene (CID 102066946) is 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.
What is the SMILES notation for 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The canonical SMILES for 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is CCCCCCCCCCCCCCCCCCc1ccc2c(c1)OCCOCCOCCO2.
What is the InChIKey of 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
The InChIKey is AKKSEAXZRCDYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-20-29-30(27-28)34-26-24-32-22-21-31-23-25-33-29/h19-20,27H,2-18,21-26H2,1H3.
What are the key properties of 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene?
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene has a molecular weight of 476.74 g/mol, XLogP of 8.30, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 102066946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).