(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal

C19H20O3 — CID 134961689

IUPAC(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
SMILESCC(Cc1ccc2c(c1)OCO2)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C19H20O3/c1-14(17(9-10-20)16-5-3-2-4-6-16)11-15-7-8-18-19(12-15)22-13-21-18/h2-8,10,12,14,17H,9,11,13H2,1H3/t14?,17-/m1/s1
InChIKeyJXQFKUDRFIJWDD-FBMWCMRBSA-N
MW296.37 g/mol
LogP3.97
Rot. Bonds6

About (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal

(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal (PubChem CID 134961689) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal.

Molecular Properties

Compound Name(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
PubChem CID134961689
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
SMILESCC(Cc1ccc2c(c1)OCO2)[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C19H20O3/c1-14(17(9-10-20)16-5-3-2-4-6-16)11-15-7-8-18-19(12-15)22-13-21-18/h2-8,10,12,14,17H,9,11,13H2,1H3/t14?,17-/m1/s1
InChIKeyJXQFKUDRFIJWDD-FBMWCMRBSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypentanal
CID 174832405
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-(2-nitro-1-phenylpropyl)hydroxylamine
CID 24795365
2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
CID 168896172
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]methanimine
CID 69401308
6-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
CID 155553936
(Z)-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]oxy-4-oxobut-2-enoic acid;(1S)-1-phenylethanamine
CID 11711038
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal?
The IUPAC name of (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal (CID 134961689) is (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal.
What is the SMILES notation for (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal?
The canonical SMILES for (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal is CC(Cc1ccc2c(c1)OCO2)[C@@H](CC=O)c1ccccc1.
What is the InChIKey of (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal?
The InChIKey is JXQFKUDRFIJWDD-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H20O3/c1-14(17(9-10-20)16-5-3-2-4-6-16)11-15-7-8-18-19(12-15)22-13-21-18/h2-8,10,12,14,17H,9,11,13H2,1H3/t14?,17-/m1/s1.
What are the key properties of (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal?
(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal has a molecular weight of 296.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal is sourced from PubChem (CID 134961689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).