2-(4-hydroxybutoxy)benzaldehyde

C11H14O3 — CID 60773519

IUPAC2-(4-hydroxybutoxy)benzaldehyde
SMILESO=Cc1ccccc1OCCCCO
InChIInChI=1S/C11H14O3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyBESAIRMUSWIMSK-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.65
Rot. Bonds6

About 2-(4-hydroxybutoxy)benzaldehyde

2-(4-hydroxybutoxy)benzaldehyde (PubChem CID 60773519) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(4-hydroxybutoxy)benzaldehyde.

Molecular Properties

Compound Name2-(4-hydroxybutoxy)benzaldehyde
PubChem CID60773519
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(4-hydroxybutoxy)benzaldehyde
SMILESO=Cc1ccccc1OCCCCO
InChIInChI=1S/C11H14O3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyBESAIRMUSWIMSK-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
4-(2-ethenylphenoxy)butan-1-ol
CID 101029392
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-[5-(dimethylamino)pentoxy]benzaldehyde
CID 21404637
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
2-[[4-(hydroxymethyl)phenyl]methoxy]benzaldehyde
CID 110005164
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutoxy)benzaldehyde?
The IUPAC name of 2-(4-hydroxybutoxy)benzaldehyde (CID 60773519) is 2-(4-hydroxybutoxy)benzaldehyde.
What is the SMILES notation for 2-(4-hydroxybutoxy)benzaldehyde?
The canonical SMILES for 2-(4-hydroxybutoxy)benzaldehyde is O=Cc1ccccc1OCCCCO.
What is the InChIKey of 2-(4-hydroxybutoxy)benzaldehyde?
The InChIKey is BESAIRMUSWIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-7-3-4-8-14-11-6-2-1-5-10(11)9-13/h1-2,5-6,9,12H,3-4,7-8H2.
What are the key properties of 2-(4-hydroxybutoxy)benzaldehyde?
2-(4-hydroxybutoxy)benzaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutoxy)benzaldehyde is sourced from PubChem (CID 60773519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).