5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one

C16H18O2 — CID 11075631

IUPAC5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
SMILESC=CCC1=C(C)C(=O)OC1(CC)c1ccccc1
InChIInChI=1S/C16H18O2/c1-4-9-14-12(3)15(17)18-16(14,5-2)13-10-7-6-8-11-13/h4,6-8,10-11H,1,5,9H2,2-3H3
InChIKeyHYYMBAVRKHOMJM-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.74
Rot. Bonds4

About 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one

5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one (PubChem CID 11075631) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one.

Molecular Properties

Compound Name5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
PubChem CID11075631
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
SMILESC=CCC1=C(C)C(=O)OC1(CC)c1ccccc1
InChIInChI=1S/C16H18O2/c1-4-9-14-12(3)15(17)18-16(14,5-2)13-10-7-6-8-11-13/h4,6-8,10-11H,1,5,9H2,2-3H3
InChIKeyHYYMBAVRKHOMJM-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-oxo-5-phenylfuran-2-carboxylic acid
CID 11148966
sodium 5-ethyl-4-oxo-5-phenyl-1,3-oxazol-2-olate
CID 23686614
3-phenyl-4-prop-2-enyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 134851738
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
CID 11367280
3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 102228138
2,2-dimethyl-5-phenyl-5-propyl-1,3-dioxolan-4-one
CID 175481481
5,5-diethyl-3,3-diphenyloxolane-2,4-dione
CID 17399151
4,4,5,5-tetraphenyl-1,3-dioxolan-2-one
CID 86177862
2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
CID 102137689
(4S,5R)-5-ethyl-4-fluoro-5-phenyloxolan-2-one
CID 132559975
3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
CID 70133587
prop-2-enylbenzene
CID 159998516

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one?
The IUPAC name of 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one (CID 11075631) is 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one.
What is the SMILES notation for 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one?
The canonical SMILES for 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one is C=CCC1=C(C)C(=O)OC1(CC)c1ccccc1.
What is the InChIKey of 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one?
The InChIKey is HYYMBAVRKHOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-4-9-14-12(3)15(17)18-16(14,5-2)13-10-7-6-8-11-13/h4,6-8,10-11H,1,5,9H2,2-3H3.
What are the key properties of 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one?
5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one has a molecular weight of 242.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one is sourced from PubChem (CID 11075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).