5-bromo-2-heptan-4-yloxybenzaldehyde

C14H19BrO2 — CID 89176565

IUPAC5-bromo-2-heptan-4-yloxybenzaldehyde
SMILESCCCC(CCC)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C14H19BrO2/c1-3-5-13(6-4-2)17-14-8-7-12(15)9-11(14)10-16/h7-10,13H,3-6H2,1-2H3
InChIKeyDACIBXFOOVDUIM-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.61
Rot. Bonds7

About 5-bromo-2-heptan-4-yloxybenzaldehyde

5-bromo-2-heptan-4-yloxybenzaldehyde (PubChem CID 89176565) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 5-bromo-2-heptan-4-yloxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-heptan-4-yloxybenzaldehyde
PubChem CID89176565
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name5-bromo-2-heptan-4-yloxybenzaldehyde
SMILESCCCC(CCC)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C14H19BrO2/c1-3-5-13(6-4-2)17-14-8-7-12(15)9-11(14)10-16/h7-10,13H,3-6H2,1-2H3
InChIKeyDACIBXFOOVDUIM-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-chloro-2-heptan-4-yloxy-4-methylbenzaldehyde
CID 88914586
2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile
CID 174985634
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
2-(5-bromo-2-methylphenoxy)pentan-1-amine
CID 107286173
5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
CID 114493960
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-heptan-4-yloxybenzaldehyde?
The IUPAC name of 5-bromo-2-heptan-4-yloxybenzaldehyde (CID 89176565) is 5-bromo-2-heptan-4-yloxybenzaldehyde.
What is the SMILES notation for 5-bromo-2-heptan-4-yloxybenzaldehyde?
The canonical SMILES for 5-bromo-2-heptan-4-yloxybenzaldehyde is CCCC(CCC)Oc1ccc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-heptan-4-yloxybenzaldehyde?
The InChIKey is DACIBXFOOVDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-5-13(6-4-2)17-14-8-7-12(15)9-11(14)10-16/h7-10,13H,3-6H2,1-2H3.
What are the key properties of 5-bromo-2-heptan-4-yloxybenzaldehyde?
5-bromo-2-heptan-4-yloxybenzaldehyde has a molecular weight of 299.21 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-heptan-4-yloxybenzaldehyde is sourced from PubChem (CID 89176565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).