4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid

C21H28O5 — CID 157098562

IUPAC4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid
SMILESCC/C=C\CC(=O)CC(CC(C)C)C(=O)Oc1cc(C)ccc1C(=O)O
InChIInChI=1S/C21H28O5/c1-5-6-7-8-17(22)13-16(11-14(2)3)21(25)26-19-12-15(4)9-10-18(19)20(23)24/h6-7,9-10,12,14,16H,5,8,11,13H2,1-4H3,(H,23,24)/b7-6-
InChIKeySGMGKRYDMDTUMG-SREVYHEPSA-N
MW360.45 g/mol
LogP4.58
Rot. Bonds10

About 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid

4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid (PubChem CID 157098562) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid
PubChem CID157098562
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid
SMILESCC/C=C\CC(=O)CC(CC(C)C)C(=O)Oc1cc(C)ccc1C(=O)O
InChIInChI=1S/C21H28O5/c1-5-6-7-8-17(22)13-16(11-14(2)3)21(25)26-19-12-15(4)9-10-18(19)20(23)24/h6-7,9-10,12,14,16H,5,8,11,13H2,1-4H3,(H,23,24)/b7-6-
InChIKeySGMGKRYDMDTUMG-SREVYHEPSA-N
XLogP4.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
CID 161185465
5-(3,5-difluorophenyl)-2-[(Z)-2-methyl-4-oxonon-6-enoyl]oxybenzoic acid
CID 59193347
2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 160625456
2-[(2R)-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 159385233
ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
CID 153224398
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
4-chloro-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 44625984
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
CID 114491311
2-(dimethylaminooxy)-4-methylbenzoic acid
CID 89183969
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid?
The IUPAC name of 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid (CID 157098562) is 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid.
What is the SMILES notation for 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid?
The canonical SMILES for 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid is CC/C=C\CC(=O)CC(CC(C)C)C(=O)Oc1cc(C)ccc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid?
The InChIKey is SGMGKRYDMDTUMG-SREVYHEPSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-6-7-8-17(22)13-16(11-14(2)3)21(25)26-19-12-15(4)9-10-18(19)20(23)24/h6-7,9-10,12,14,16H,5,8,11,13H2,1-4H3,(H,23,24)/b7-6-.
What are the key properties of 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid?
4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(Z)-2-(2-methylpropyl)-4-oxonon-6-enoyl]oxybenzoic acid is sourced from PubChem (CID 157098562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).