3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde

C13H17ClO4 — CID 169132785

IUPAC3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
SMILESCC(C)(O)OCCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-13(2,16)18-7-3-6-17-12-5-4-10(9-15)8-11(12)14/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyBOOAACIIYHRIPW-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.67
Rot. Bonds7

About 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde

3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde (PubChem CID 169132785) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
PubChem CID169132785
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
SMILESCC(C)(O)OCCCOc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-13(2,16)18-7-3-6-17-12-5-4-10(9-15)8-11(12)14/h4-5,8-9,16H,3,6-7H2,1-2H3
InChIKeyBOOAACIIYHRIPW-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
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3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
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3-chloro-4-(2-oxobutoxy)benzaldehyde
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4-[2-(4-bromophenoxy)ethoxy]-3-chlorobenzaldehyde
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde (CID 169132785) is 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde is CC(C)(O)OCCCOc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde?
The InChIKey is BOOAACIIYHRIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-13(2,16)18-7-3-6-17-12-5-4-10(9-15)8-11(12)14/h4-5,8-9,16H,3,6-7H2,1-2H3.
What are the key properties of 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde?
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde has a molecular weight of 272.73 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde is sourced from PubChem (CID 169132785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).