3,5-bis(hydroxymethyl)benzaldehyde

C9H10O3 — CID 87583530

IUPAC3,5-bis(hydroxymethyl)benzaldehyde
SMILESO=Cc1cc(CO)cc(CO)c1
InChIInChI=1S/C9H10O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-4,11-12H,5-6H2
InChIKeyWJOLOHRAQKIVCW-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.48
Rot. Bonds3

About 3,5-bis(hydroxymethyl)benzaldehyde

3,5-bis(hydroxymethyl)benzaldehyde (PubChem CID 87583530) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,5-bis(hydroxymethyl)benzaldehyde.

Molecular Properties

Compound Name3,5-bis(hydroxymethyl)benzaldehyde
PubChem CID87583530
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3,5-bis(hydroxymethyl)benzaldehyde
SMILESO=Cc1cc(CO)cc(CO)c1
InChIInChI=1S/C9H10O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-4,11-12H,5-6H2
InChIKeyWJOLOHRAQKIVCW-UHFFFAOYSA-N
XLogP0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-5-(hydroxymethyl)benzaldehyde
CID 22039032
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
3-benzylbenzaldehyde;(3-benzylphenyl)methanol
CID 160613010
3,4,5-tris(hydroxymethyl)benzaldehyde
CID 89137549
benzaldehyde;phenylmethanol
CID 87934574
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
CID 157231949
3,5-dicyclopropyl-4-(trifluoromethoxy)benzaldehyde;[3,5-dicyclopropyl-4-(trifluoromethoxy)phenyl]methanol
CID 89405405
3-hydroxy-5-(hydroxymethyl)phthalaldehyde
CID 166810861
3-phenoxybenzaldehyde;(3-phenoxyphenyl)methanol
CID 138731649
3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 169438397
[3-chloro-5-(hydroxymethyl)phenyl]methanol
CID 23562355
dichloromethane;4-methylbenzaldehyde;(4-methylphenyl)methanol
CID 160602999

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(hydroxymethyl)benzaldehyde?
The IUPAC name of 3,5-bis(hydroxymethyl)benzaldehyde (CID 87583530) is 3,5-bis(hydroxymethyl)benzaldehyde.
What is the SMILES notation for 3,5-bis(hydroxymethyl)benzaldehyde?
The canonical SMILES for 3,5-bis(hydroxymethyl)benzaldehyde is O=Cc1cc(CO)cc(CO)c1.
What is the InChIKey of 3,5-bis(hydroxymethyl)benzaldehyde?
The InChIKey is WJOLOHRAQKIVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-4,11-12H,5-6H2.
What are the key properties of 3,5-bis(hydroxymethyl)benzaldehyde?
3,5-bis(hydroxymethyl)benzaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(hydroxymethyl)benzaldehyde is sourced from PubChem (CID 87583530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).