4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one

C16H26O2 — CID 166766062

IUPAC4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one
SMILESCC(=O)CCC1CC(C=C(C)C)OC1C=C(C)C
InChIInChI=1S/C16H26O2/c1-11(2)8-15-10-14(7-6-13(5)17)16(18-15)9-12(3)4/h8-9,14-16H,6-7,10H2,1-5H3
InChIKeyXARNYTRXLJSJPN-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds5

About 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one

4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one (PubChem CID 166766062) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one
PubChem CID166766062
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one
SMILESCC(=O)CCC1CC(C=C(C)C)OC1C=C(C)C
InChIInChI=1S/C16H26O2/c1-11(2)8-15-10-14(7-6-13(5)17)16(18-15)9-12(3)4/h8-9,14-16H,6-7,10H2,1-5H3
InChIKeyXARNYTRXLJSJPN-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
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 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one?
The IUPAC name of 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one (CID 166766062) is 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one.
What is the SMILES notation for 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one?
The canonical SMILES for 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one is CC(=O)CCC1CC(C=C(C)C)OC1C=C(C)C.
What is the InChIKey of 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one?
The InChIKey is XARNYTRXLJSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11(2)8-15-10-14(7-6-13(5)17)16(18-15)9-12(3)4/h8-9,14-16H,6-7,10H2,1-5H3.
What are the key properties of 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one?
4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(2-methylprop-1-enyl)oxolan-3-yl]butan-2-one is sourced from PubChem (CID 166766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).