2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

C13H12O5 — CID 170470065

IUPAC2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1cccc(OC)c1C(=O)O
InChIInChI=1S/C13H12O5/c1-17-10-7-3-5-9(12(10)13(15)16)6-4-8-11(14)18-2/h3,5,7H,8H2,1-2H3,(H,15,16)
InChIKeyPHFMSSOSYGZGIK-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.31
Rot. Bonds3

About 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid

2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (PubChem CID 170470065) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
PubChem CID170470065
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
SMILESCOC(=O)CC#Cc1cccc(OC)c1C(=O)O
InChIInChI=1S/C13H12O5/c1-17-10-7-3-5-9(12(10)13(15)16)6-4-8-11(14)18-2/h3,5,7H,8H2,1-2H3,(H,15,16)
InChIKeyPHFMSSOSYGZGIK-UHFFFAOYSA-N
XLogP1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469715
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The IUPAC name of 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid (CID 170470065) is 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid.
What is the SMILES notation for 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The canonical SMILES for 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is COC(=O)CC#Cc1cccc(OC)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
The InChIKey is PHFMSSOSYGZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-10-7-3-5-9(12(10)13(15)16)6-4-8-11(14)18-2/h3,5,7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid?
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170470065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).