2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde

C14H19BrO3 — CID 54348783

IUPAC2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCCCBr)ccc(CC=O)c1O
InChIInChI=1S/C14H19BrO3/c1-2-4-12-13(18-10-3-8-15)6-5-11(7-9-16)14(12)17/h5-6,9,17H,2-4,7-8,10H2,1H3
InChIKeyUEEUIIYALHJNGD-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde

2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde (PubChem CID 54348783) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde
PubChem CID54348783
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCCCBr)ccc(CC=O)c1O
InChIInChI=1S/C14H19BrO3/c1-2-4-12-13(18-10-3-8-15)6-5-11(7-9-16)14(12)17/h5-6,9,17H,2-4,7-8,10H2,1H3
InChIKeyUEEUIIYALHJNGD-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

2-[4-[(3-bromophenyl)methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
CID 87814194
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
2-(4-amino-2-hydroxy-3-propylphenyl)acetaldehyde
CID 54099137
2-(3-ethyl-2,4-dihydroxyphenyl)acetaldehyde
CID 87795646
2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
CID 87549008
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
CID 10734825
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
5-(3-bromopropoxy)-1-(4-chlorophenyl)-4-propylindole
CID 54446720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde?
The IUPAC name of 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde (CID 54348783) is 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde is CCCc1c(OCCCBr)ccc(CC=O)c1O.
What is the InChIKey of 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde?
The InChIKey is UEEUIIYALHJNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-2-4-12-13(18-10-3-8-15)6-5-11(7-9-16)14(12)17/h5-6,9,17H,2-4,7-8,10H2,1H3.
What are the key properties of 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde?
2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde has a molecular weight of 315.21 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]acetaldehyde is sourced from PubChem (CID 54348783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).