butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane

C24H32O4 — CID 158152316

IUPACbutanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane
SMILESCCCC1OCC(c2ccccc2)O1.CCCC=O.c1ccc(C2CO2)cc1
InChIInChI=1S/C12H16O2.C8H8O.C4H8O/c1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-2-4-7(5-3-1)8-6-9-8;1-2-3-4-5/h3-5,7-8,11-12H,2,6,9H2,1H3;1-5,8H,6H2;4H,2-3H2,1H3
InChIKeyFVGMIAQYYQHKHL-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.64
Rot. Bonds6

About butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane

butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane (PubChem CID 158152316) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane.

Molecular Properties

Compound Namebutanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane
PubChem CID158152316
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Namebutanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane
SMILESCCCC1OCC(c2ccccc2)O1.CCCC=O.c1ccc(C2CO2)cc1
InChIInChI=1S/C12H16O2.C8H8O.C4H8O/c1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-2-4-7(5-3-1)8-6-9-8;1-2-3-4-5/h3-5,7-8,11-12H,2,6,9H2,1H3;1-5,8H,6H2;4H,2-3H2,1H3
InChIKeyFVGMIAQYYQHKHL-UHFFFAOYSA-N
XLogP5.64
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;2-phenyloxirane
CID 54171856
2-phenyloxirane
CID 7276
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
(2S,4S)-2-methyl-4-phenyl-1,3-dioxolane
CID 10374766
butanal;2-phenylacetaldehyde
CID 161135702
(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid
CID 53350289
2,4-diethyl-6-phenyl-1,3-dioxane
CID 71439891
2-phenyloxirane;3-prop-2-enoxyprop-1-ene
CID 87729483
3-(4-methyl-1,3-dioxolan-2-yl)propanal
CID 20507445
2-[4-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethanamine
CID 82158506
(2R,4R)-4-phenyl-2-prop-2-enyl-1,3-dioxane
CID 71376459
3,4-diiodo-2-phenyl-5-propyl-2,5-dihydrofuran
CID 154711489

Frequently Asked Questions

What is the IUPAC name of butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane?
The IUPAC name of butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane (CID 158152316) is butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane.
What is the SMILES notation for butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane?
The canonical SMILES for butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane is CCCC1OCC(c2ccccc2)O1.CCCC=O.c1ccc(C2CO2)cc1.
What is the InChIKey of butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane?
The InChIKey is FVGMIAQYYQHKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C8H8O.C4H8O/c1-2-6-12-13-9-11(14-12)10-7-4-3-5-8-10;1-2-4-7(5-3-1)8-6-9-8;1-2-3-4-5/h3-5,7-8,11-12H,2,6,9H2,1H3;1-5,8H,6H2;4H,2-3H2,1H3.
What are the key properties of butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane?
butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane has a molecular weight of 384.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-phenyloxirane;4-phenyl-2-propyl-1,3-dioxolane is sourced from PubChem (CID 158152316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).