6-but-3-enyloxan-2-one

C9H14O2 — CID 11693935

IUPAC6-but-3-enyloxan-2-one
SMILESC=CCCC1CCCC(=O)O1
InChIInChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-9(10)11-8/h2,8H,1,3-7H2
InChIKeyPBEMGCSEYRFHNO-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds3

About 6-but-3-enyloxan-2-one

6-but-3-enyloxan-2-one (PubChem CID 11693935) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-but-3-enyloxan-2-one.

Molecular Properties

Compound Name6-but-3-enyloxan-2-one
PubChem CID11693935
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-but-3-enyloxan-2-one
SMILESC=CCCC1CCCC(=O)O1
InChIInChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-9(10)11-8/h2,8H,1,3-7H2
InChIKeyPBEMGCSEYRFHNO-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyloxan-2-one?
The IUPAC name of 6-but-3-enyloxan-2-one (CID 11693935) is 6-but-3-enyloxan-2-one.
What is the SMILES notation for 6-but-3-enyloxan-2-one?
The canonical SMILES for 6-but-3-enyloxan-2-one is C=CCCC1CCCC(=O)O1.
What is the InChIKey of 6-but-3-enyloxan-2-one?
The InChIKey is PBEMGCSEYRFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-5-8-6-4-7-9(10)11-8/h2,8H,1,3-7H2.
What are the key properties of 6-but-3-enyloxan-2-one?
6-but-3-enyloxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyloxan-2-one is sourced from PubChem (CID 11693935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).