6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione

C18H18O5 — CID 139585356

IUPAC6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione
SMILESCCC=CC1=C2CCC3=C(C(=O)OC3=O)C(CCC)=C2OC1=O
InChIInChI=1S/C18H18O5/c1-3-5-7-11-10-8-9-13-14(18(21)23-17(13)20)12(6-4-2)15(10)22-16(11)19/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyLZVAVELRNPTDSM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.03
Rot. Bonds4

About 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione

6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione (PubChem CID 139585356) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione.

Molecular Properties

Compound Name6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione
PubChem CID139585356
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione
SMILESCCC=CC1=C2CCC3=C(C(=O)OC3=O)C(CCC)=C2OC1=O
InChIInChI=1S/C18H18O5/c1-3-5-7-11-10-8-9-13-14(18(21)23-17(13)20)12(6-4-2)15(10)22-16(11)19/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyLZVAVELRNPTDSM-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione?
The IUPAC name of 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione (CID 139585356) is 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione.
What is the SMILES notation for 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione?
The canonical SMILES for 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione is CCC=CC1=C2CCC3=C(C(=O)OC3=O)C(CCC)=C2OC1=O.
What is the InChIKey of 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione?
The InChIKey is LZVAVELRNPTDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-5-7-11-10-8-9-13-14(18(21)23-17(13)20)12(6-4-2)15(10)22-16(11)19/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione?
6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione has a molecular weight of 314.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-enyl-2-propyl-4,12-dioxatricyclo[8.3.0.03,7]trideca-1(10),2,6-triene-5,11,13-trione is sourced from PubChem (CID 139585356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).