(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one

C15H16O3 — CID 125479499

IUPAC(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](/C=C/C=C/c2ccccc2)O1
InChIInChI=1S/C15H16O3/c1-15(2)17-13(14(16)18-15)11-7-6-10-12-8-4-3-5-9-12/h3-11,13H,1-2H3/b10-6+,11-7+/t13-/m0/s1
InChIKeyFEVYIPTXCFHDJJ-FEPYOZFYSA-N
MW244.29 g/mol
LogP2.93
Rot. Bonds3

About (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one

(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one (PubChem CID 125479499) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
PubChem CID125479499
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)[C@H](/C=C/C=C/c2ccccc2)O1
InChIInChI=1S/C15H16O3/c1-15(2)17-13(14(16)18-15)11-7-6-10-12-8-4-3-5-9-12/h3-11,13H,1-2H3/b10-6+,11-7+/t13-/m0/s1
InChIKeyFEVYIPTXCFHDJJ-FEPYOZFYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-oxo-1,3-dioxolane-4-carbaldehyde
CID 174444496
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
5-cinnamylidene-2-phenyl-1,3-dioxane-4,6-dione
CID 738080
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
CID 101452751
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-benzofuran-1-one
CID 927453
5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 146347379
(4S)-5,5-dimethyl-4-phenyl-3-[(Z)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 102477049

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one (CID 125479499) is (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one is CC1(C)OC(=O)[C@H](/C=C/C=C/c2ccccc2)O1.
What is the InChIKey of (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one?
The InChIKey is FEVYIPTXCFHDJJ-FEPYOZFYSA-N. The full InChI is InChI=1S/C15H16O3/c1-15(2)17-13(14(16)18-15)11-7-6-10-12-8-4-3-5-9-12/h3-11,13H,1-2H3/b10-6+,11-7+/t13-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one?
(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one has a molecular weight of 244.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 125479499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).