2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one

C10H14O2 — CID 102162068

IUPAC2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one
SMILESC=C(C)CC1=C(C)C(=O)OC1C
InChIInChI=1S/C10H14O2/c1-6(2)5-9-7(3)10(11)12-8(9)4/h8H,1,5H2,2-4H3
InChIKeyNLXNTVHZZMPUTR-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds2

About 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one

2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one (PubChem CID 102162068) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one
PubChem CID102162068
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one
SMILESC=C(C)CC1=C(C)C(=O)OC1C
InChIInChI=1S/C10H14O2/c1-6(2)5-9-7(3)10(11)12-8(9)4/h8H,1,5H2,2-4H3
InChIKeyNLXNTVHZZMPUTR-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
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 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one?
The IUPAC name of 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one (CID 102162068) is 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one?
The canonical SMILES for 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one is C=C(C)CC1=C(C)C(=O)OC1C.
What is the InChIKey of 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one?
The InChIKey is NLXNTVHZZMPUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)5-9-7(3)10(11)12-8(9)4/h8H,1,5H2,2-4H3.
What are the key properties of 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one?
2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one has a molecular weight of 166.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-(2-methylprop-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 102162068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).