2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde

C16H24O4 — CID 114493979

IUPAC2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCC(O)(CC)CC)c1
InChIInChI=1S/C16H24O4/c1-4-9-19-14-8-7-13(11-17)15(10-14)20-12-16(18,5-2)6-3/h7-8,10-11,18H,4-6,9,12H2,1-3H3
InChIKeyXCAQNEYEULDCPB-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.22
Rot. Bonds9

About 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde

2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde (PubChem CID 114493979) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
PubChem CID114493979
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCC(O)(CC)CC)c1
InChIInChI=1S/C16H24O4/c1-4-9-19-14-8-7-13(11-17)15(10-14)20-12-16(18,5-2)6-3/h7-8,10-11,18H,4-6,9,12H2,1-3H3
InChIKeyXCAQNEYEULDCPB-UHFFFAOYSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623386
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616036
2-(2-formyl-5-propoxyphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 43388394
2-(cyclobutylmethoxy)-4-propoxybenzaldehyde
CID 65459200
N-(4-ethylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960500
2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9017740

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde?
The IUPAC name of 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde (CID 114493979) is 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde.
What is the SMILES notation for 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde?
The canonical SMILES for 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCC(O)(CC)CC)c1.
What is the InChIKey of 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde?
The InChIKey is XCAQNEYEULDCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-9-19-14-8-7-13(11-17)15(10-14)20-12-16(18,5-2)6-3/h7-8,10-11,18H,4-6,9,12H2,1-3H3.
What are the key properties of 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde?
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde has a molecular weight of 280.36 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde is sourced from PubChem (CID 114493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).