4-(3-hydroxypentoxy)-3-methoxybenzaldehyde

C13H18O4 — CID 174669406

IUPAC4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
SMILESCCC(O)CCOc1ccc(C=O)cc1OC
InChIInChI=1S/C13H18O4/c1-3-11(15)6-7-17-12-5-4-10(9-14)8-13(12)16-2/h4-5,8-9,11,15H,3,6-7H2,1-2H3
InChIKeyKWNQNJDGPCYZIV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.05
Rot. Bonds7

About 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde

4-(3-hydroxypentoxy)-3-methoxybenzaldehyde (PubChem CID 174669406) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
PubChem CID174669406
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
SMILESCCC(O)CCOc1ccc(C=O)cc1OC
InChIInChI=1S/C13H18O4/c1-3-11(15)6-7-17-12-5-4-10(9-14)8-13(12)16-2/h4-5,8-9,11,15H,3,6-7H2,1-2H3
InChIKeyKWNQNJDGPCYZIV-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'}

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Related Compounds

4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
CID 175267230
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
1-(2-methoxyphenoxy)pentan-3-ol
CID 112501425
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
N-ethyl-3-(4-formyl-2-methoxyphenoxy)propanamide
CID 62326485
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 11450118
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde (CID 174669406) is 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde is CCC(O)CCOc1ccc(C=O)cc1OC.
What is the InChIKey of 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde?
The InChIKey is KWNQNJDGPCYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-11(15)6-7-17-12-5-4-10(9-14)8-13(12)16-2/h4-5,8-9,11,15H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde?
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde has a molecular weight of 238.28 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypentoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 174669406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).