1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one

C13H18O3 — CID 90701295

IUPAC1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one
SMILESC=CC(=O)C1=C(C)C(C)(C)C(C(=O)CC)O1
InChIInChI=1S/C13H18O3/c1-6-9(14)11-8(3)13(4,5)12(16-11)10(15)7-2/h6,12H,1,7H2,2-5H3
InChIKeyUSYBPJWWPZVMOR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds4

About 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one

1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one (PubChem CID 90701295) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one
PubChem CID90701295
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one
SMILESC=CC(=O)C1=C(C)C(C)(C)C(C(=O)CC)O1
InChIInChI=1S/C13H18O3/c1-6-9(14)11-8(3)13(4,5)12(16-11)10(15)7-2/h6,12H,1,7H2,2-5H3
InChIKeyUSYBPJWWPZVMOR-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one?
The IUPAC name of 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one (CID 90701295) is 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one?
The canonical SMILES for 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one is C=CC(=O)C1=C(C)C(C)(C)C(C(=O)CC)O1.
What is the InChIKey of 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one?
The InChIKey is USYBPJWWPZVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-9(14)11-8(3)13(4,5)12(16-11)10(15)7-2/h6,12H,1,7H2,2-5H3.
What are the key properties of 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one?
1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4-trimethyl-5-prop-2-enoyl-2H-furan-2-yl)propan-1-one is sourced from PubChem (CID 90701295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).