2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C15H22O3 — CID 102115159

IUPAC2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C15H22O3/c1-3-4-5-8-11-15(2)17-13-10-7-6-9-12(13)14(16)18-15/h3H,1,4-11H2,2H3
InChIKeyKPOQZPVYZFGGKE-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.85
Rot. Bonds5

About 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 102115159) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID102115159
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C15H22O3/c1-3-4-5-8-11-15(2)17-13-10-7-6-9-12(13)14(16)18-15/h3H,1,4-11H2,2H3
InChIKeyKPOQZPVYZFGGKE-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 102115159) is 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is C=CCCCCC1(C)OC(=O)C2=C(CCCC2)O1.
What is the InChIKey of 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is KPOQZPVYZFGGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-8-11-15(2)17-13-10-7-6-9-12(13)14(16)18-15/h3H,1,4-11H2,2H3.
What are the key properties of 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 250.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enyl-2-methyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 102115159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).