1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid

C15H14O4 — CID 170470253

IUPAC1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CC#Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H14O4/c1-19-13(16)4-2-3-11-5-7-12(8-6-11)15(9-10-15)14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18)
InChIKeyVEKLTBUAAQUTFM-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170470253) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID170470253
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)CC#Cc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H14O4/c1-19-13(16)4-2-3-11-5-7-12(8-6-11)15(9-10-15)14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18)
InChIKeyVEKLTBUAAQUTFM-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate
CID 170469619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid (CID 170470253) is 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid is COC(=O)CC#Cc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VEKLTBUAAQUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-19-13(16)4-2-3-11-5-7-12(8-6-11)15(9-10-15)14(17)18/h5-8H,4,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170470253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).