4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde

C13H17BrO4 — CID 139649013

IUPAC4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCOCCCCBr
InChIInChI=1S/C13H17BrO4/c1-16-13-8-11(9-15)4-5-12(13)18-10-17-7-3-2-6-14/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyXGVGMORACZIZAF-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.04
Rot. Bonds9

About 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde

4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde (PubChem CID 139649013) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde
PubChem CID139649013
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCOCCCCBr
InChIInChI=1S/C13H17BrO4/c1-16-13-8-11(9-15)4-5-12(13)18-10-17-7-3-2-6-14/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyXGVGMORACZIZAF-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(cyclopropylmethoxymethoxy)-3-methoxybenzaldehyde
CID 106929603
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
CID 168878232
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-(10-bromodecoxy)benzaldehyde
CID 71345265
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde (CID 139649013) is 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCOCCCCBr.
What is the InChIKey of 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde?
The InChIKey is XGVGMORACZIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-16-13-8-11(9-15)4-5-12(13)18-10-17-7-3-2-6-14/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde?
4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde has a molecular weight of 317.18 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxymethoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 139649013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).