1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C14H20O3 — CID 89060779

IUPAC1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(CCC(C)C)OC2(C)C1=O
InChIInChI=1S/C14H20O3/c1-8(2)6-7-14-12(16)10(4)9(3)11(15)13(14,5)17-14/h8H,6-7H2,1-5H3
InChIKeyQIHIRPFPTHGHSF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.44
Rot. Bonds3

About 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 89060779) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID89060779
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(CCC(C)C)OC2(C)C1=O
InChIInChI=1S/C14H20O3/c1-8(2)6-7-14-12(16)10(4)9(3)11(15)13(14,5)17-14/h8H,6-7H2,1-5H3
InChIKeyQIHIRPFPTHGHSF-UHFFFAOYSA-N
XLogP2.44
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 89060779) is 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C2(CCC(C)C)OC2(C)C1=O.
What is the InChIKey of 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is QIHIRPFPTHGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)6-7-14-12(16)10(4)9(3)11(15)13(14,5)17-14/h8H,6-7H2,1-5H3.
What are the key properties of 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 89060779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).