methyl 3-(3-formylphenyl)prop-2-ynoate

C11H8O3 — CID 122242925

IUPACmethyl 3-(3-formylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc(C=O)c1
InChIInChI=1S/C11H8O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-4,7-8H,1H3
InChIKeyOZZQSKMLXABPMH-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.02
Rot. Bonds1

About methyl 3-(3-formylphenyl)prop-2-ynoate

methyl 3-(3-formylphenyl)prop-2-ynoate (PubChem CID 122242925) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 3-(3-formylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-formylphenyl)prop-2-ynoate
PubChem CID122242925
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Namemethyl 3-(3-formylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc(C=O)c1
InChIInChI=1S/C11H8O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-4,7-8H,1H3
InChIKeyOZZQSKMLXABPMH-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
methyl 3-(6-formyl-2-pyridinyl)prop-2-ynoate
CID 144560090
methyl 3-phenylprop-2-ynoate;bis(rhodium);hexakis(trifluorophosphane)
CID 134899942
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
3-ethynylbenzaldehyde
CID 2771644
3-formylbenzonitrile;propanal
CID 174810300
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
CID 89411832
CID 89411832
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
6-amino-5-[2-(3-formylphenyl)ethynyl]pyridine-3-carboxylic acid
CID 155420261

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-formylphenyl)prop-2-ynoate (CID 122242925) is methyl 3-(3-formylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-formylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-formylphenyl)prop-2-ynoate is COC(=O)C#Cc1cccc(C=O)c1.
What is the InChIKey of methyl 3-(3-formylphenyl)prop-2-ynoate?
The InChIKey is OZZQSKMLXABPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-4,7-8H,1H3.
What are the key properties of methyl 3-(3-formylphenyl)prop-2-ynoate?
methyl 3-(3-formylphenyl)prop-2-ynoate has a molecular weight of 188.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formylphenyl)prop-2-ynoate is sourced from PubChem (CID 122242925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).