2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid

C13H17NO4 — CID 54879270

IUPAC2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCCC(=O)N(C)C
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(13(16)17)12(9)18-8-7-11(15)14(2)3/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyFNFAFTIBNOEMDF-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.55
Rot. Bonds5

About 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid

2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid (PubChem CID 54879270) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
PubChem CID54879270
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCCC(=O)N(C)C
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(13(16)17)12(9)18-8-7-11(15)14(2)3/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyFNFAFTIBNOEMDF-UHFFFAOYSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-heptoxy-3-methylbenzoic acid
CID 54560597
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
CID 60910926
3-(2,6-dimethylphenoxy)-N-methylpropanehydrazide
CID 116820445
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
CID 175079027
CID 175079027
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
N,N-dimethyl-4-[2-methyl-6-(methylaminomethyl)phenoxy]butanamide
CID 112608394
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid (CID 54879270) is 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1OCCC(=O)N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid?
The InChIKey is FNFAFTIBNOEMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-4-6-10(13(16)17)12(9)18-8-7-11(15)14(2)3/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid?
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid is sourced from PubChem (CID 54879270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).