methanol;3-phenylpropanoic acid;prop-1-yne

C13H18O3 — CID 167587134

IUPACmethanol;3-phenylpropanoic acid;prop-1-yne
SMILESC#CC.CO.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C3H4.CH4O/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-2;1-2/h1-5H,6-7H2,(H,10,11);1H,2H3;2H,1H3
InChIKeyHYHWGVMWTKMOFX-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.95
Rot. Bonds3

About methanol;3-phenylpropanoic acid;prop-1-yne

methanol;3-phenylpropanoic acid;prop-1-yne (PubChem CID 167587134) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methanol;3-phenylpropanoic acid;prop-1-yne.

Molecular Properties

Compound Namemethanol;3-phenylpropanoic acid;prop-1-yne
PubChem CID167587134
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethanol;3-phenylpropanoic acid;prop-1-yne
SMILESC#CC.CO.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C3H4.CH4O/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-2;1-2/h1-5H,6-7H2,(H,10,11);1H,2H3;2H,1H3
InChIKeyHYHWGVMWTKMOFX-UHFFFAOYSA-N
XLogP1.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174887955
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
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CID 143765725
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
oxane;3-phenylpropanoic acid
CID 175586375
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
4-(2-carboxyethyl)phenolate
CID 101364536
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
4-phenyl-1-(prop-2-ynylamino)butan-2-one
CID 116589465
3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 82305598

Frequently Asked Questions

What is the IUPAC name of methanol;3-phenylpropanoic acid;prop-1-yne?
The IUPAC name of methanol;3-phenylpropanoic acid;prop-1-yne (CID 167587134) is methanol;3-phenylpropanoic acid;prop-1-yne.
What is the SMILES notation for methanol;3-phenylpropanoic acid;prop-1-yne?
The canonical SMILES for methanol;3-phenylpropanoic acid;prop-1-yne is C#CC.CO.O=C(O)CCc1ccccc1.
What is the InChIKey of methanol;3-phenylpropanoic acid;prop-1-yne?
The InChIKey is HYHWGVMWTKMOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C3H4.CH4O/c10-9(11)7-6-8-4-2-1-3-5-8;1-3-2;1-2/h1-5H,6-7H2,(H,10,11);1H,2H3;2H,1H3.
What are the key properties of methanol;3-phenylpropanoic acid;prop-1-yne?
methanol;3-phenylpropanoic acid;prop-1-yne has a molecular weight of 222.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-phenylpropanoic acid;prop-1-yne is sourced from PubChem (CID 167587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).