ethane;4-hydroxyphthalaldehyde

C10H12O3 — CID 90973394

IUPACethane;4-hydroxyphthalaldehyde
SMILESCC.O=Cc1ccc(O)cc1C=O
InChIInChI=1S/C8H6O3.C2H6/c9-4-6-1-2-8(11)3-7(6)5-10;1-2/h1-5,11H;1-2H3
InChIKeyRXDDIEYBTJDVPL-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.04
Rot. Bonds2

About ethane;4-hydroxyphthalaldehyde

ethane;4-hydroxyphthalaldehyde (PubChem CID 90973394) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is ethane;4-hydroxyphthalaldehyde.

Molecular Properties

Compound Nameethane;4-hydroxyphthalaldehyde
PubChem CID90973394
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameethane;4-hydroxyphthalaldehyde
SMILESCC.O=Cc1ccc(O)cc1C=O
InChIInChI=1S/C8H6O3.C2H6/c9-4-6-1-2-8(11)3-7(6)5-10;1-2/h1-5,11H;1-2H3
InChIKeyRXDDIEYBTJDVPL-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-propan-2-ylbenzaldehyde
CID 20673581
4-hydroxy-2-(2-hydroxypropan-2-yl)benzaldehyde
CID 117278276
acetic acid;4-hydroxy-2-iodobenzaldehyde
CID 175606546
4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)benzaldehyde
CID 117284471
2,5-dihydroxybenzaldehyde;2,6-dihydroxybenzaldehyde
CID 175471509
4-hydroxy-2-[(Z)-2-(4-methoxyanilino)ethenyl]benzaldehyde
CID 89337274
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119
2-(2-amino-1-hydroxyethyl)-5-hydroxybenzaldehyde
CID 82408568
5-hydroxy-2-(3-hydroxypropyl)benzaldehyde
CID 117278294
2-(2-formyl-5-hydroxyphenyl)-4-hydroxy-3-methoxybenzaldehyde
CID 141256156

Frequently Asked Questions

What is the IUPAC name of ethane;4-hydroxyphthalaldehyde?
The IUPAC name of ethane;4-hydroxyphthalaldehyde (CID 90973394) is ethane;4-hydroxyphthalaldehyde.
What is the SMILES notation for ethane;4-hydroxyphthalaldehyde?
The canonical SMILES for ethane;4-hydroxyphthalaldehyde is CC.O=Cc1ccc(O)cc1C=O.
What is the InChIKey of ethane;4-hydroxyphthalaldehyde?
The InChIKey is RXDDIEYBTJDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C2H6/c9-4-6-1-2-8(11)3-7(6)5-10;1-2/h1-5,11H;1-2H3.
What are the key properties of ethane;4-hydroxyphthalaldehyde?
ethane;4-hydroxyphthalaldehyde has a molecular weight of 180.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hydroxyphthalaldehyde is sourced from PubChem (CID 90973394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).