3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one

C12H18O2 — CID 121001539

IUPAC3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one
SMILESCC(C)=C(C)C1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C12H18O2/c1-7(2)9(4)12(6)10(5)8(3)11(13)14-12/h1-6H3
InChIKeyNHZDUJUWHJLMKL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds1

About 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one

3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one (PubChem CID 121001539) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one.

Molecular Properties

Compound Name3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one
PubChem CID121001539
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one
SMILESCC(C)=C(C)C1(C)OC(=O)C(C)=C1C
InChIInChI=1S/C12H18O2/c1-7(2)9(4)12(6)10(5)8(3)11(13)14-12/h1-6H3
InChIKeyNHZDUJUWHJLMKL-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
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 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one?
The IUPAC name of 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one (CID 121001539) is 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one.
What is the SMILES notation for 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one?
The canonical SMILES for 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one is CC(C)=C(C)C1(C)OC(=O)C(C)=C1C.
What is the InChIKey of 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one?
The InChIKey is NHZDUJUWHJLMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(2)9(4)12(6)10(5)8(3)11(13)14-12/h1-6H3.
What are the key properties of 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one?
3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-5-(3-methylbut-2-en-2-yl)furan-2-one is sourced from PubChem (CID 121001539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).