2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde

C14H16Br2O4 — CID 57415111

IUPAC2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde
SMILESCC1(C)COC(COc2cc(C=O)c(Br)cc2Br)OC1
InChIInChI=1S/C14H16Br2O4/c1-14(2)7-19-13(20-8-14)6-18-12-3-9(5-17)10(15)4-11(12)16/h3-5,13H,6-8H2,1-2H3
InChIKeyUFEYRJAHVSTRHT-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.80
Rot. Bonds4

About 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde

2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde (PubChem CID 57415111) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde
PubChem CID57415111
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Name2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde
SMILESCC1(C)COC(COc2cc(C=O)c(Br)cc2Br)OC1
InChIInChI=1S/C14H16Br2O4/c1-14(2)7-19-13(20-8-14)6-18-12-3-9(5-17)10(15)4-11(12)16/h3-5,13H,6-8H2,1-2H3
InChIKeyUFEYRJAHVSTRHT-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde?
The IUPAC name of 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde (CID 57415111) is 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde is CC1(C)COC(COc2cc(C=O)c(Br)cc2Br)OC1.
What is the InChIKey of 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde?
The InChIKey is UFEYRJAHVSTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-14(2)7-19-13(20-8-14)6-18-12-3-9(5-17)10(15)4-11(12)16/h3-5,13H,6-8H2,1-2H3.
What are the key properties of 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde?
2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde has a molecular weight of 408.09 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-[(5,5-dimethyl-1,3-dioxan-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 57415111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).