acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid

C137H148N2O43 — CID 159642727

IUPACacetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
SMILESC.C.C.CC(=O)O.CC(=O)Oc1ccccc1C(=O)O.CCC(=O)Oc1ccccc1C(=O)O.CCCCC(=O)O.COc1ccccc1C(=O)O.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1
InChIInChI=1S/C14H12O3.C10H10O4.C9H8O4.C8H8O3.6C8H8O2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.C5H10O2.C4H6O2.C2H4O2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-11-7-5-3-2-4-6(7)8(9)10;3*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;2*8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;1-2-3-4-5(6)7;5-4(6)3-1-2-3;1-2(3)4;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);2-5H,1H3,(H,11,12);2-5H,1H3,(H,9,10);6*2-5H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);2-4H2,1H3,(H,6,7);3H,1-2H2,(H,5,6);1H3,(H,3,4);3*1H4
InChIKeyCVKIRIRFQFMAEW-UHFFFAOYSA-N
MW2510.66 g/mol
LogP26.88
Rot. Bonds26

About acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid

acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid (PubChem CID 159642727) has the molecular formula C137H148N2O43 and a molecular weight of 2510.66 g/mol. Its IUPAC name is acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
PubChem CID159642727
Molecular FormulaC137H148N2O43
Molecular Weight2510.66 g/mol
Exact Mass2508.95
IUPAC Nameacetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
SMILESC.C.C.CC(=O)O.CC(=O)Oc1ccccc1C(=O)O.CCC(=O)Oc1ccccc1C(=O)O.CCCCC(=O)O.COc1ccccc1C(=O)O.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1
InChIInChI=1S/C14H12O3.C10H10O4.C9H8O4.C8H8O3.6C8H8O2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.C5H10O2.C4H6O2.C2H4O2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-11-7-5-3-2-4-6(7)8(9)10;3*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;2*8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;1-2-3-4-5(6)7;5-4(6)3-1-2-3;1-2(3)4;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);2-5H,1H3,(H,11,12);2-5H,1H3,(H,9,10);6*2-5H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);2-4H2,1H3,(H,6,7);3H,1-2H2,(H,5,6);1H3,(H,3,4);3*1H4
InChIKeyCVKIRIRFQFMAEW-UHFFFAOYSA-N
XLogP26.88
TPSA801.60 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002510.66
LogP ≤ 526.88
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The IUPAC name of acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid (CID 159642727) is acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid.
What is the SMILES notation for acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The canonical SMILES for acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid is C.C.C.CC(=O)O.CC(=O)Oc1ccccc1C(=O)O.CCC(=O)Oc1ccccc1C(=O)O.CCCCC(=O)O.COc1ccccc1C(=O)O.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.Nc1ccccc1C(=O)O.O=C(O)C1CC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1.
What is the InChIKey of acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The InChIKey is CVKIRIRFQFMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C10H10O4.C9H8O4.C8H8O3.6C8H8O2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.C5H10O2.C4H6O2.C2H4O2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-11-7-5-3-2-4-6(7)8(9)10;3*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;2*8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;1-2-3-4-5(6)7;5-4(6)3-1-2-3;1-2(3)4;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);2-5H,1H3,(H,11,12);2-5H,1H3,(H,9,10);6*2-5H,1H3,(H,9,10);1-4H,8H2,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);2-4H2,1H3,(H,6,7);3H,1-2H2,(H,5,6);1H3,(H,3,4);3*1H4.
What are the key properties of acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid has a molecular weight of 2510.66 g/mol, XLogP of 26.88, 26 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-acetyloxybenzoic acid;2-aminobenzoic acid;benzoic acid;cyclopropanecarboxylic acid;2-hydroxybenzoic acid;methane;2-methoxybenzoic acid;2-methylbenzoic acid;bis(3-methylbenzoic acid);tris(4-methylbenzoic acid);pentanoic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 159642727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).