2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid

C13H14O5 — CID 170501461

IUPAC2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
SMILESCOC(=O)CC=Cc1cccc(C(=O)O)c1OC
InChIInChI=1S/C13H14O5/c1-17-11(14)8-4-6-9-5-3-7-10(13(15)16)12(9)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyHSXZYZXINQKWOX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.97
Rot. Bonds5

About 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid

2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid (PubChem CID 170501461) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
PubChem CID170501461
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
SMILESCOC(=O)CC=Cc1cccc(C(=O)O)c1OC
InChIInChI=1S/C13H14O5/c1-17-11(14)8-4-6-9-5-3-7-10(13(15)16)12(9)18-2/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyHSXZYZXINQKWOX-UHFFFAOYSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
4-(4-methoxy-4-oxobut-1-enyl)thiophene-3-carboxylic acid
CID 170500463
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170500957
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170501790
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid?
The IUPAC name of 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid (CID 170501461) is 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid.
What is the SMILES notation for 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid?
The canonical SMILES for 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid is COC(=O)CC=Cc1cccc(C(=O)O)c1OC.
What is the InChIKey of 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid?
The InChIKey is HSXZYZXINQKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-17-11(14)8-4-6-9-5-3-7-10(13(15)16)12(9)18-2/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid?
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid is sourced from PubChem (CID 170501461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).