3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid

C22H35NO4 — CID 136658473

IUPAC3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid
SMILESCCCCCCCCCCC/C(=N/OCCC(=O)O)c1cc(C)ccc1O
InChIInChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-20(23-27-16-15-22(25)26)19-17-18(2)13-14-21(19)24/h13-14,17,24H,3-12,15-16H2,1-2H3,(H,25,26)/b23-20-
InChIKeyHATLFUCKPSCOEI-ATJXCDBQSA-N
MW377.53 g/mol
LogP5.82
Rot. Bonds15

About 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid

3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid (PubChem CID 136658473) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid
PubChem CID136658473
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid
SMILESCCCCCCCCCCC/C(=N/OCCC(=O)O)c1cc(C)ccc1O
InChIInChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-20(23-27-16-15-22(25)26)19-17-18(2)13-14-21(19)24/h13-14,17,24H,3-12,15-16H2,1-2H3,(H,25,26)/b23-20-
InChIKeyHATLFUCKPSCOEI-ATJXCDBQSA-N
XLogP5.82
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
O-[1-(2-hydroxy-5-methylphenyl)dodecylideneamino] N-phenylcarbamothioate
CID 4557682
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
2-[[(10Z)-10-hydroxyimino-10-(2-hydroxy-5-methylphenyl)decanoyl]amino]acetic acid
CID 136720858
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
hexanoic acid;1,4-xylene
CID 23205671
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488
(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 135589146
6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 4293573
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid (CID 136658473) is 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid is CCCCCCCCCCC/C(=N/OCCC(=O)O)c1cc(C)ccc1O.
What is the InChIKey of 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid?
The InChIKey is HATLFUCKPSCOEI-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H35NO4/c1-3-4-5-6-7-8-9-10-11-12-20(23-27-16-15-22(25)26)19-17-18(2)13-14-21(19)24/h13-14,17,24H,3-12,15-16H2,1-2H3,(H,25,26)/b23-20-.
What are the key properties of 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid?
3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid has a molecular weight of 377.53 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-(2-hydroxy-5-methylphenyl)dodecylideneamino]oxypropanoic acid is sourced from PubChem (CID 136658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).