2-bromo-4-butoxy-5-ethoxybenzaldehyde

C13H17BrO3 — CID 19578043

IUPAC2-bromo-4-butoxy-5-ethoxybenzaldehyde
SMILESCCCCOc1cc(Br)c(C=O)cc1OCC
InChIInChI=1S/C13H17BrO3/c1-3-5-6-17-13-8-11(14)10(9-15)7-12(13)16-4-2/h7-9H,3-6H2,1-2H3
InChIKeyHOBPRODZFPQTIG-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.84
Rot. Bonds7

About 2-bromo-4-butoxy-5-ethoxybenzaldehyde

2-bromo-4-butoxy-5-ethoxybenzaldehyde (PubChem CID 19578043) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-4-butoxy-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-4-butoxy-5-ethoxybenzaldehyde
PubChem CID19578043
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-bromo-4-butoxy-5-ethoxybenzaldehyde
SMILESCCCCOc1cc(Br)c(C=O)cc1OCC
InChIInChI=1S/C13H17BrO3/c1-3-5-6-17-13-8-11(14)10(9-15)7-12(13)16-4-2/h7-9H,3-6H2,1-2H3
InChIKeyHOBPRODZFPQTIG-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-ethoxy-4-formylphenyl) acetate
CID 7021626
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
CID 21211263
2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzaldehyde
CID 21211267
1,2,4-tribromo-5-butoxybenzene
CID 101293487
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
2-bromo-4-methoxy-5-(methoxymethoxy)benzaldehyde
CID 16637937
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
3-bromo-5-butoxy-4-hydroxybenzaldehyde
CID 102132609
N-[(2-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618803

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-butoxy-5-ethoxybenzaldehyde?
The IUPAC name of 2-bromo-4-butoxy-5-ethoxybenzaldehyde (CID 19578043) is 2-bromo-4-butoxy-5-ethoxybenzaldehyde.
What is the SMILES notation for 2-bromo-4-butoxy-5-ethoxybenzaldehyde?
The canonical SMILES for 2-bromo-4-butoxy-5-ethoxybenzaldehyde is CCCCOc1cc(Br)c(C=O)cc1OCC.
What is the InChIKey of 2-bromo-4-butoxy-5-ethoxybenzaldehyde?
The InChIKey is HOBPRODZFPQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-5-6-17-13-8-11(14)10(9-15)7-12(13)16-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-bromo-4-butoxy-5-ethoxybenzaldehyde?
2-bromo-4-butoxy-5-ethoxybenzaldehyde has a molecular weight of 301.18 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butoxy-5-ethoxybenzaldehyde is sourced from PubChem (CID 19578043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).