4-(1-hydroxypropan-2-yl)benzaldehyde

C10H12O2 — CID 130131368

IUPAC4-(1-hydroxypropan-2-yl)benzaldehyde
SMILESCC(CO)c1ccc(C=O)cc1
InChIInChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3
InChIKeyNNASJWMPVKLDID-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.59
Rot. Bonds3

About 4-(1-hydroxypropan-2-yl)benzaldehyde

4-(1-hydroxypropan-2-yl)benzaldehyde (PubChem CID 130131368) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-yl)benzaldehyde
PubChem CID130131368
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-(1-hydroxypropan-2-yl)benzaldehyde
SMILESCC(CO)c1ccc(C=O)cc1
InChIInChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3
InChIKeyNNASJWMPVKLDID-UHFFFAOYSA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
4-(4-formylphenyl)pentanoic acid
CID 23962618
4-propan-2-ylbenzaldehyde
CID 326
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
(2S)-2-[4-(hydroxymethyl)phenyl]propan-1-ol
CID 10374791
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
2-(4-iodophenyl)propan-1-ol
CID 118041609
4-[1-[4-[(1R)-1,2-dihydroxyethyl]phenyl]-2-oxopropyl]benzaldehyde
CID 174850169
ethane;iodomethane;4-propan-2-ylbenzaldehyde
CID 145474217
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-yl)benzaldehyde?
The IUPAC name of 4-(1-hydroxypropan-2-yl)benzaldehyde (CID 130131368) is 4-(1-hydroxypropan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(1-hydroxypropan-2-yl)benzaldehyde?
The canonical SMILES for 4-(1-hydroxypropan-2-yl)benzaldehyde is CC(CO)c1ccc(C=O)cc1.
What is the InChIKey of 4-(1-hydroxypropan-2-yl)benzaldehyde?
The InChIKey is NNASJWMPVKLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 4-(1-hydroxypropan-2-yl)benzaldehyde?
4-(1-hydroxypropan-2-yl)benzaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-yl)benzaldehyde is sourced from PubChem (CID 130131368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).