2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal

C15H20O3 — CID 10243738

IUPAC2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESCC1(CCC(C=O)Cc2ccccc2)OCCO1
InChIInChI=1S/C15H20O3/c1-15(17-9-10-18-15)8-7-14(12-16)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyNERCGTPHRXRGKQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.59
Rot. Bonds6

About 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal

2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (PubChem CID 10243738) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.

Molecular Properties

Compound Name2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
PubChem CID10243738
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESCC1(CCC(C=O)Cc2ccccc2)OCCO1
InChIInChI=1S/C15H20O3/c1-15(17-9-10-18-15)8-7-14(12-16)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyNERCGTPHRXRGKQ-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The IUPAC name of 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal (CID 10243738) is 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal.
What is the SMILES notation for 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The canonical SMILES for 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is CC1(CCC(C=O)Cc2ccccc2)OCCO1.
What is the InChIKey of 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The InChIKey is NERCGTPHRXRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(17-9-10-18-15)8-7-14(12-16)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal?
2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal has a molecular weight of 248.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal is sourced from PubChem (CID 10243738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).