3,5-bis(4-bromobutoxy)benzaldehyde

C15H20Br2O3 — CID 121004759

IUPAC3,5-bis(4-bromobutoxy)benzaldehyde
SMILESO=Cc1cc(OCCCCBr)cc(OCCCCBr)c1
InChIInChI=1S/C15H20Br2O3/c16-5-1-3-7-19-14-9-13(12-18)10-15(11-14)20-8-4-2-6-17/h9-12H,1-8H2
InChIKeyURFNKXZCDCBRSS-UHFFFAOYSA-N
MW408.13 g/mol
LogP4.61
Rot. Bonds11

About 3,5-bis(4-bromobutoxy)benzaldehyde

3,5-bis(4-bromobutoxy)benzaldehyde (PubChem CID 121004759) has the molecular formula C15H20Br2O3 and a molecular weight of 408.13 g/mol. Its IUPAC name is 3,5-bis(4-bromobutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-bis(4-bromobutoxy)benzaldehyde
PubChem CID121004759
Molecular FormulaC15H20Br2O3
Molecular Weight408.13 g/mol
Exact Mass405.98
IUPAC Name3,5-bis(4-bromobutoxy)benzaldehyde
SMILESO=Cc1cc(OCCCCBr)cc(OCCCCBr)c1
InChIInChI=1S/C15H20Br2O3/c16-5-1-3-7-19-14-9-13(12-18)10-15(11-14)20-8-4-2-6-17/h9-12H,1-8H2
InChIKeyURFNKXZCDCBRSS-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 54.61
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-didodecoxybenzaldehyde
CID 23127431
4-(10-bromodecoxy)benzaldehyde
CID 71345265
3,5-bis(2-aminoethoxy)benzaldehyde
CID 89220527
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767
3,5-dibromo-4-(3-bromopropoxy)benzaldehyde
CID 86075409
1,3-bis(10-bromodecoxy)benzene
CID 11800753
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
(9Z,12Z)-20-[3-[(8Z,11Z)-19-carboxynonadeca-8,11-dienoxy]-5-formylphenoxy]icosa-9,12-dienoic acid
CID 154406335
3-fluoro-5-hept-6-enoxybenzaldehyde
CID 107007342
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
1-(3-bromopropoxy)-3,5-dimethoxybenzene
CID 12959383
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromobutoxy)benzaldehyde?
The IUPAC name of 3,5-bis(4-bromobutoxy)benzaldehyde (CID 121004759) is 3,5-bis(4-bromobutoxy)benzaldehyde.
What is the SMILES notation for 3,5-bis(4-bromobutoxy)benzaldehyde?
The canonical SMILES for 3,5-bis(4-bromobutoxy)benzaldehyde is O=Cc1cc(OCCCCBr)cc(OCCCCBr)c1.
What is the InChIKey of 3,5-bis(4-bromobutoxy)benzaldehyde?
The InChIKey is URFNKXZCDCBRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O3/c16-5-1-3-7-19-14-9-13(12-18)10-15(11-14)20-8-4-2-6-17/h9-12H,1-8H2.
What are the key properties of 3,5-bis(4-bromobutoxy)benzaldehyde?
3,5-bis(4-bromobutoxy)benzaldehyde has a molecular weight of 408.13 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromobutoxy)benzaldehyde is sourced from PubChem (CID 121004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).