3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde

C13H15BrO3 — CID 103134506

IUPAC3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
SMILESCC1CCC(COc2ccc(C=O)cc2Br)O1
InChIInChI=1S/C13H15BrO3/c1-9-2-4-11(17-9)8-16-13-5-3-10(7-15)6-12(13)14/h3,5-7,9,11H,2,4,8H2,1H3
InChIKeyMLTAZTGMHNMQNS-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.21
Rot. Bonds4

About 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde

3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde (PubChem CID 103134506) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
PubChem CID103134506
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
SMILESCC1CCC(COc2ccc(C=O)cc2Br)O1
InChIInChI=1S/C13H15BrO3/c1-9-2-4-11(17-9)8-16-13-5-3-10(7-15)6-12(13)14/h3,5-7,9,11H,2,4,8H2,1H3
InChIKeyMLTAZTGMHNMQNS-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134514
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
(E)-3-[3-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 103135461
3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 103132827
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
[3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanol
CID 107690882
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde (CID 103134506) is 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde is CC1CCC(COc2ccc(C=O)cc2Br)O1.
What is the InChIKey of 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
The InChIKey is MLTAZTGMHNMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-9-2-4-11(17-9)8-16-13-5-3-10(7-15)6-12(13)14/h3,5-7,9,11H,2,4,8H2,1H3.
What are the key properties of 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde?
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde has a molecular weight of 299.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 103134506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).