2-(5-hydroxypentoxy)-4-methoxybenzaldehyde

C13H18O4 — CID 55053388

IUPAC2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(OCCCCCO)c1
InChIInChI=1S/C13H18O4/c1-16-12-6-5-11(10-15)13(9-12)17-8-4-2-3-7-14/h5-6,9-10,14H,2-4,7-8H2,1H3
InChIKeyAWTHELOERQMNEQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.05
Rot. Bonds8

About 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde

2-(5-hydroxypentoxy)-4-methoxybenzaldehyde (PubChem CID 55053388) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
PubChem CID55053388
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(OCCCCCO)c1
InChIInChI=1S/C13H18O4/c1-16-12-6-5-11(10-15)13(9-12)17-8-4-2-3-7-14/h5-6,9-10,14H,2-4,7-8H2,1H3
InChIKeyAWTHELOERQMNEQ-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.05
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'}

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492
5-(2-amino-5-methoxyphenoxy)pentan-1-ol
CID 102702306
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984228
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
2-[2-(2,5-dimethylphenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984839
2-(4-hydroxybutoxy)benzaldehyde
CID 60773519
2-(2-bromoprop-2-enoxy)-4-methoxybenzaldehyde
CID 61230234
2-(2-chloroprop-2-enoxy)-4-methoxybenzaldehyde
CID 60746518

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde?
The IUPAC name of 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde (CID 55053388) is 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde?
The canonical SMILES for 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde is COc1ccc(C=O)c(OCCCCCO)c1.
What is the InChIKey of 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde?
The InChIKey is AWTHELOERQMNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-12-6-5-11(10-15)13(9-12)17-8-4-2-3-7-14/h5-6,9-10,14H,2-4,7-8H2,1H3.
What are the key properties of 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde?
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde has a molecular weight of 238.28 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxypentoxy)-4-methoxybenzaldehyde is sourced from PubChem (CID 55053388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).