2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one

C20H24O3 — CID 102522094

IUPAC2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
SMILESCCCCCCC1OC(=O)C(C)=C1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C20H24O3/c1-3-4-5-9-12-19-17(15(2)20(22)23-19)13-14-18(21)16-10-7-6-8-11-16/h6-8,10-11,13-14,19H,3-5,9,12H2,1-2H3/b14-13+
InChIKeyCOMZDWDPFQBUPS-BUHFOSPRSA-N
MW312.41 g/mol
LogP4.64
Rot. Bonds8

About 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one

2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one (PubChem CID 102522094) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
PubChem CID102522094
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
SMILESCCCCCCC1OC(=O)C(C)=C1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C20H24O3/c1-3-4-5-9-12-19-17(15(2)20(22)23-19)13-14-18(21)16-10-7-6-8-11-16/h6-8,10-11,13-14,19H,3-5,9,12H2,1-2H3/b14-13+
InChIKeyCOMZDWDPFQBUPS-BUHFOSPRSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate
CID 53380294
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 59180469
(3E)-4-ethyl-3-(1-phenylheptylidene)oxetan-2-one
CID 71530857
3-(2,3-dipropyl-4-tetradecylphenyl)-1-phenylprop-2-en-1-one
CID 57280148
5-benzoyl-4-hexyloxolan-2-one
CID 101422836
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
4-methylidene-3-octylisochromen-1-one
CID 10826080
(E,4R)-4-methyl-1-phenylnon-2-en-1-one
CID 102273779
(3Z)-4-ethyl-3-(1-phenylpentylidene)oxetan-2-one
CID 71530732
(E)-1-phenyldec-2-en-4-yn-1-one
CID 45112533

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one?
The IUPAC name of 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one (CID 102522094) is 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one?
The canonical SMILES for 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one is CCCCCCC1OC(=O)C(C)=C1/C=C/C(=O)c1ccccc1.
What is the InChIKey of 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one?
The InChIKey is COMZDWDPFQBUPS-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-4-5-9-12-19-17(15(2)20(22)23-19)13-14-18(21)16-10-7-6-8-11-16/h6-8,10-11,13-14,19H,3-5,9,12H2,1-2H3/b14-13+.
What are the key properties of 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one?
2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one has a molecular weight of 312.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 102522094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).