2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid

C57H79NO12 — CID 91176929

IUPAC2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)O.CCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1.CCCCCCCC/C=C/CCCCCCCC(=O)O.Cc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO5.C18H34O2.C12H16O3.C8H8O2/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-10(12(13)14)15-11-6-5-8(2)7-9(11)3;1-6-4-2-3-5-7(6)8(9)10/h5-11,16,20H,4H2,1-3H3,(H,21,22);9-10H,2-8,11-17H2,1H3,(H,19,20);5-7,10H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H,9,10)/b;10-9+;;
InChIKeyHGBZHBUSPJGYHY-VAIVLIKXSA-N
MW970.25 g/mol
LogP14.08
Rot. Bonds27

About 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid

2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid (PubChem CID 91176929) has the molecular formula C57H79NO12 and a molecular weight of 970.25 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid
PubChem CID91176929
Molecular FormulaC57H79NO12
Molecular Weight970.25 g/mol
Exact Mass969.56
IUPAC Name2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid
SMILESCCC(Oc1ccc(C)cc1C)C(=O)O.CCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1.CCCCCCCC/C=C/CCCCCCCC(=O)O.Cc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO5.C18H34O2.C12H16O3.C8H8O2/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-10(12(13)14)15-11-6-5-8(2)7-9(11)3;1-6-4-2-3-5-7(6)8(9)10/h5-11,16,20H,4H2,1-3H3,(H,21,22);9-10H,2-8,11-17H2,1H3,(H,19,20);5-7,10H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H,9,10)/b;10-9+;;
InChIKeyHGBZHBUSPJGYHY-VAIVLIKXSA-N
XLogP14.08
TPSA205.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.25
LogP ≤ 514.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid
CID 20648096
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
3-(2-methylbutanoyloxy)propyl 2-(2,4-dimethylphenoxy)hexanoate;pentadec-13-enyl 2-methylbutanoate
CID 91399272
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
2-(2,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 14211244
2-(2,4-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 53288935
decanedioic acid;2-phenoxybutanoic acid
CID 69302201
2-(2,4-dimethylphenoxy)-N-(2-methylpropyl)octanamide
CID 54249044
(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
CID 164897777

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid?
The IUPAC name of 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid (CID 91176929) is 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid?
The canonical SMILES for 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid is CCC(Oc1ccc(C)cc1C)C(=O)O.CCC(Oc1ccc(C)cc1C)C(=O)ONc1cccc(C(=O)O)c1.CCCCCCCC/C=C/CCCCCCCC(=O)O.Cc1ccccc1C(=O)O.
What is the InChIKey of 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid?
The InChIKey is HGBZHBUSPJGYHY-VAIVLIKXSA-N. The full InChI is InChI=1S/C19H21NO5.C18H34O2.C12H16O3.C8H8O2/c1-4-16(24-17-9-8-12(2)10-13(17)3)19(23)25-20-15-7-5-6-14(11-15)18(21)22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-10(12(13)14)15-11-6-5-8(2)7-9(11)3;1-6-4-2-3-5-7(6)8(9)10/h5-11,16,20H,4H2,1-3H3,(H,21,22);9-10H,2-8,11-17H2,1H3,(H,19,20);5-7,10H,4H2,1-3H3,(H,13,14);2-5H,1H3,(H,9,10)/b;10-9+;;.
What are the key properties of 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid?
2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid has a molecular weight of 970.25 g/mol, XLogP of 14.08, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)butanoic acid;3-[2-(2,4-dimethylphenoxy)butanoyloxyamino]benzoic acid;2-methylbenzoic acid;(E)-octadec-9-enoic acid is sourced from PubChem (CID 91176929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).