3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde

C13H17ClO5 — CID 171894693

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde
SMILESCCOc1cc(C=O)cc(C(O)C(O)CCCl)c1O
InChIInChI=1S/C13H17ClO5/c1-2-19-11-6-8(7-15)5-9(13(11)18)12(17)10(16)3-4-14/h5-7,10,12,16-18H,2-4H2,1H3
InChIKeyJUQLPJOZSPRMCK-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.63
Rot. Bonds7

About 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde

3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde (PubChem CID 171894693) has the molecular formula C13H17ClO5 and a molecular weight of 288.73 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde
PubChem CID171894693
Molecular FormulaC13H17ClO5
Molecular Weight288.73 g/mol
Exact Mass288.08
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde
SMILESCCOc1cc(C=O)cc(C(O)C(O)CCCl)c1O
InChIInChI=1S/C13H17ClO5/c1-2-19-11-6-8(7-15)5-9(13(11)18)12(17)10(16)3-4-14/h5-7,10,12,16-18H,2-4H2,1H3
InChIKeyJUQLPJOZSPRMCK-UHFFFAOYSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
4-ethoxy-3-(1-hydroxyethoxy)benzaldehyde
CID 21404165
2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171894401
3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
CID 171894742
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
3-chloro-5-ethoxy-4-fluorobenzaldehyde
CID 164895508
3-(3-amino-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170829175
3-(3-bromo-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 171861146
5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
CID 171893570
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171875090
5-ethoxy-4-methylbenzene-1,3-dicarbaldehyde
CID 139667208
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde (CID 171894693) is 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde is CCOc1cc(C=O)cc(C(O)C(O)CCCl)c1O.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde?
The InChIKey is JUQLPJOZSPRMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO5/c1-2-19-11-6-8(7-15)5-9(13(11)18)12(17)10(16)3-4-14/h5-7,10,12,16-18H,2-4H2,1H3.
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde?
3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde has a molecular weight of 288.73 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde is sourced from PubChem (CID 171894693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).