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

C13H14O2 — CID 116545604

IUPACmethyl 3-(3-propylphenyl)prop-2-ynoate
SMILESCCCc1cccc(C#CC(=O)OC)c1
InChIInChI=1S/C13H14O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-7,10H,3,5H2,1-2H3
InChIKeyOQFWYKQGQDLKAP-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.16
Rot. Bonds2

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

methyl 3-(3-propylphenyl)prop-2-ynoate (PubChem CID 116545604) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-(3-propylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-propylphenyl)prop-2-ynoate
PubChem CID116545604
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namemethyl 3-(3-propylphenyl)prop-2-ynoate
SMILESCCCc1cccc(C#CC(=O)OC)c1
InChIInChI=1S/C13H14O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-7,10H,3,5H2,1-2H3
InChIKeyOQFWYKQGQDLKAP-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(3-propylphenyl)prop-2-yn-1-amine
CID 114498011
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
methyl 3-(3-formylphenyl)prop-2-ynoate
CID 122242925
methyl 3-propylbenzoate
CID 12861009
methyl 2-(3-propylphenyl)acetate
CID 89333992
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
3-propylbenzonitrile
CID 18415311
2-[2-(3-propylphenyl)ethynyl]thiophene
CID 68818674
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-propylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-propylphenyl)prop-2-ynoate (CID 116545604) is methyl 3-(3-propylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-propylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-propylphenyl)prop-2-ynoate is CCCc1cccc(C#CC(=O)OC)c1.
What is the InChIKey of methyl 3-(3-propylphenyl)prop-2-ynoate?
The InChIKey is OQFWYKQGQDLKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-5-11-6-4-7-12(10-11)8-9-13(14)15-2/h4,6-7,10H,3,5H2,1-2H3.
What are the key properties of methyl 3-(3-propylphenyl)prop-2-ynoate?
methyl 3-(3-propylphenyl)prop-2-ynoate has a molecular weight of 202.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-propylphenyl)prop-2-ynoate is sourced from PubChem (CID 116545604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).