ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate

C15H18O3 — CID 146002754

IUPACethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H18O3/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)18-15(2,3)4/h6-7,9-10H,5H2,1-4H3
InChIKeyXBMJEHJXRHRVFM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds2

About ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate

ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate (PubChem CID 146002754) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
PubChem CID146002754
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C15H18O3/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)18-15(2,3)4/h6-7,9-10H,5H2,1-4H3
InChIKeyXBMJEHJXRHRVFM-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 2-methyl-2-[4-(3-oxopent-1-ynyl)phenoxy]propanoate
CID 21494895
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
CID 20549331
ethyl 3-(4-methylbenzene-5-id-1-yl)prop-2-ynoate;yttrium
CID 59371812
ethyl 2-[4-[(2-methylpropan-2-yl)oxy]anilino]acetate
CID 170102656
ethyl 3-[4-[cyclobutyl(methyl)amino]phenyl]prop-2-ynoate
CID 70525128
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
CID 169487118
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-yn-2-ol
CID 146002748

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate (CID 146002754) is ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate?
The InChIKey is XBMJEHJXRHRVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-17-14(16)11-8-12-6-9-13(10-7-12)18-15(2,3)4/h6-7,9-10H,5H2,1-4H3.
What are the key properties of ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate?
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate has a molecular weight of 246.31 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate is sourced from PubChem (CID 146002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).