3-bromo-2-butoxy-5-tert-butylbenzaldehyde

C15H21BrO2 — CID 87533116

IUPAC3-bromo-2-butoxy-5-tert-butylbenzaldehyde
SMILESCCCCOc1c(Br)cc(C(C)(C)C)cc1C=O
InChIInChI=1S/C15H21BrO2/c1-5-6-7-18-14-11(10-17)8-12(9-13(14)16)15(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyLVXHBEBLICNTJN-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.74
Rot. Bonds5

About 3-bromo-2-butoxy-5-tert-butylbenzaldehyde

3-bromo-2-butoxy-5-tert-butylbenzaldehyde (PubChem CID 87533116) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-bromo-2-butoxy-5-tert-butylbenzaldehyde.

Molecular Properties

Compound Name3-bromo-2-butoxy-5-tert-butylbenzaldehyde
PubChem CID87533116
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name3-bromo-2-butoxy-5-tert-butylbenzaldehyde
SMILESCCCCOc1c(Br)cc(C(C)(C)C)cc1C=O
InChIInChI=1S/C15H21BrO2/c1-5-6-7-18-14-11(10-17)8-12(9-13(14)16)15(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyLVXHBEBLICNTJN-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3-bromo-2-butoxybenzaldehyde
CID 61390829
2-butoxy-3-tert-butylbenzaldehyde
CID 88941545
2-butoxy-5-iodo-3-methylbenzaldehyde
CID 100581502
5-tert-butyl-3-chloro-2-ethoxybenzaldehyde
CID 99122041
2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043
2,4-dibutoxy-5-tert-butylbenzaldehyde
CID 89282497
3-bromo-5-chloro-2-ethoxybenzaldehyde
CID 22134786
3,5-dibromo-4-(3,3-dimethylbutoxy)benzaldehyde
CID 107738096
3,5-dibromo-2-[2-(4-methoxyphenoxy)ethoxy]benzaldehyde
CID 28913666
2-butoxy-3-chloro-5-fluorobenzaldehyde
CID 90384298

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butoxy-5-tert-butylbenzaldehyde?
The IUPAC name of 3-bromo-2-butoxy-5-tert-butylbenzaldehyde (CID 87533116) is 3-bromo-2-butoxy-5-tert-butylbenzaldehyde.
What is the SMILES notation for 3-bromo-2-butoxy-5-tert-butylbenzaldehyde?
The canonical SMILES for 3-bromo-2-butoxy-5-tert-butylbenzaldehyde is CCCCOc1c(Br)cc(C(C)(C)C)cc1C=O.
What is the InChIKey of 3-bromo-2-butoxy-5-tert-butylbenzaldehyde?
The InChIKey is LVXHBEBLICNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-5-6-7-18-14-11(10-17)8-12(9-13(14)16)15(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of 3-bromo-2-butoxy-5-tert-butylbenzaldehyde?
3-bromo-2-butoxy-5-tert-butylbenzaldehyde has a molecular weight of 313.24 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butoxy-5-tert-butylbenzaldehyde is sourced from PubChem (CID 87533116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).