methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate

C14H16O3 — CID 170469781

IUPACmethyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1OC(C)C
InChIInChI=1S/C14H16O3/c1-11(2)17-13-9-5-4-7-12(13)8-6-10-14(15)16-3/h4-5,7,9,11H,10H2,1-3H3
InChIKeyDCSGVIKEGTVXOE-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.39
Rot. Bonds3

About methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate

methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate (PubChem CID 170469781) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
PubChem CID170469781
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1OC(C)C
InChIInChI=1S/C14H16O3/c1-11(2)17-13-9-5-4-7-12(13)8-6-10-14(15)16-3/h4-5,7,9,11H,10H2,1-3H3
InChIKeyDCSGVIKEGTVXOE-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.39
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

4-(2-propan-2-yloxyphenyl)but-3-ynamide
CID 170473356
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
CID 170469996
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
methyl 3-(N-methyl-2-propan-2-yloxyanilino)propanoate
CID 117029474
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol
CID 70660537

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate (CID 170469781) is methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate is COC(=O)CC#Cc1ccccc1OC(C)C.
What is the InChIKey of methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate?
The InChIKey is DCSGVIKEGTVXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-11(2)17-13-9-5-4-7-12(13)8-6-10-14(15)16-3/h4-5,7,9,11H,10H2,1-3H3.
What are the key properties of methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate?
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate has a molecular weight of 232.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).