3-hydroxy-2-(3-methylphenyl)prop-2-enal

C10H10O2 — CID 5011730

IUPAC3-hydroxy-2-(3-methylphenyl)prop-2-enal
SMILESCc1cccc(C(C=O)=CO)c1
InChIInChI=1S/C10H10O2/c1-8-3-2-4-9(5-8)10(6-11)7-12/h2-7,11H,1H3
InChIKeySLDRADKJNFFMFZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP2.09
Rot. Bonds2

About 3-hydroxy-2-(3-methylphenyl)prop-2-enal

3-hydroxy-2-(3-methylphenyl)prop-2-enal (PubChem CID 5011730) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylphenyl)prop-2-enal
PubChem CID5011730
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3-hydroxy-2-(3-methylphenyl)prop-2-enal
SMILESCc1cccc(C(C=O)=CO)c1
InChIInChI=1S/C10H10O2/c1-8-3-2-4-9(5-8)10(6-11)7-12/h2-7,11H,1H3
InChIKeySLDRADKJNFFMFZ-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
formic acid;1,3-xylene;hydrochloride
CID 143757587
bis(3-methylphenyl)methanone
CID 17848
oxaldehydic acid;1,3-xylene
CID 175563573
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
methyl (2E,4E)-4-(3-methylphenyl)-6-oxohexa-2,4-dienoate
CID 135075187
3-methylbenzenecarboselenoic Se-acid
CID 166513879
1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene
CID 143802893
4-(3-methylphenyl)-2-oxohex-3-enal
CID 175131053
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylphenyl)prop-2-enal?
The IUPAC name of 3-hydroxy-2-(3-methylphenyl)prop-2-enal (CID 5011730) is 3-hydroxy-2-(3-methylphenyl)prop-2-enal.
What is the SMILES notation for 3-hydroxy-2-(3-methylphenyl)prop-2-enal?
The canonical SMILES for 3-hydroxy-2-(3-methylphenyl)prop-2-enal is Cc1cccc(C(C=O)=CO)c1.
What is the InChIKey of 3-hydroxy-2-(3-methylphenyl)prop-2-enal?
The InChIKey is SLDRADKJNFFMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-8-3-2-4-9(5-8)10(6-11)7-12/h2-7,11H,1H3.
What are the key properties of 3-hydroxy-2-(3-methylphenyl)prop-2-enal?
3-hydroxy-2-(3-methylphenyl)prop-2-enal has a molecular weight of 162.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methylphenyl)prop-2-enal is sourced from PubChem (CID 5011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).