10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C22H28O6 — CID 162933028

IUPAC10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC1C2=C(CCC3=C(CC1CCCC)C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C22H28O6/c1-3-5-7-9-14-13(8-6-4-2)12-17-15(19(23)27-21(17)25)10-11-16-18(14)22(26)28-20(16)24/h13-14H,3-12H2,1-2H3
InChIKeyLCWOOBCFNMICPG-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.93
Rot. Bonds7

About 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 162933028) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.

Molecular Properties

Compound Name10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID162933028
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC1C2=C(CCC3=C(CC1CCCC)C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C22H28O6/c1-3-5-7-9-14-13(8-6-4-2)12-17-15(19(23)27-21(17)25)10-11-16-18(14)22(26)28-20(16)24/h13-14H,3-12H2,1-2H3
InChIKeyLCWOOBCFNMICPG-UHFFFAOYSA-N
XLogP3.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The IUPAC name of 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 162933028) is 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.
What is the SMILES notation for 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The canonical SMILES for 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCCCCC1C2=C(CCC3=C(CC1CCCC)C(=O)OC3=O)C(=O)OC2=O.
What is the InChIKey of 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is LCWOOBCFNMICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-3-5-7-9-14-13(8-6-4-2)12-17-15(19(23)27-21(17)25)10-11-16-18(14)22(26)28-20(16)24/h13-14H,3-12H2,1-2H3.
What are the key properties of 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone has a molecular weight of 388.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is sourced from PubChem (CID 162933028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).