2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C15H16O4 — CID 788344

IUPAC2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1
InChIInChI=1S/C15H16O4/c1-15(2)8-12(17)14(13(18)9-15)11(16)6-5-10-4-3-7-19-10/h3-7,14H,8-9H2,1-2H3/b6-5+
InChIKeyHAMRLFXHVTXOIB-AATRIKPKSA-N
MW260.29 g/mol
LogP2.44
Rot. Bonds3

About 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 788344) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID788344
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1
InChIInChI=1S/C15H16O4/c1-15(2)8-12(17)14(13(18)9-15)11(16)6-5-10-4-3-7-19-10/h3-7,14H,8-9H2,1-2H3/b6-5+
InChIKeyHAMRLFXHVTXOIB-AATRIKPKSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 788344) is 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)/C=C/c2ccco2)C(=O)C1.
What is the InChIKey of 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is HAMRLFXHVTXOIB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16O4/c1-15(2)8-12(17)14(13(18)9-15)11(16)6-5-10-4-3-7-19-10/h3-7,14H,8-9H2,1-2H3/b6-5+.
What are the key properties of 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 260.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 788344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).