3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C13H16O4 — CID 11390712

IUPAC3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O
InChIInChI=1S/C13H16O4/c1-2-3-4-5-6-8-9(7-14)11(16)13-12(17-13)10(8)15/h5-6,12-14H,2-4,7H2,1H3/b6-5+
InChIKeySSJOEBXWRKPZFZ-AATRIKPKSA-N
MW236.27 g/mol
LogP0.94
Rot. Bonds5

About 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 11390712) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID11390712
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O
InChIInChI=1S/C13H16O4/c1-2-3-4-5-6-8-9(7-14)11(16)13-12(17-13)10(8)15/h5-6,12-14H,2-4,7H2,1H3/b6-5+
InChIKeySSJOEBXWRKPZFZ-AATRIKPKSA-N
XLogP0.94
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 11390712) is 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O.
What is the InChIKey of 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is SSJOEBXWRKPZFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-3-4-5-6-8-9(7-14)11(16)13-12(17-13)10(8)15/h5-6,12-14H,2-4,7H2,1H3/b6-5+.
What are the key properties of 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 236.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 11390712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).