(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid

C13H17NO4 — CID 135589146

IUPAC(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
SMILESCc1ccc(/C(CCCCC(=O)O)=N/O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9-6-7-10(12(15)8-9)11(14-18)4-2-3-5-13(16)17/h6-8,15,18H,2-5H2,1H3,(H,16,17)/b14-11+
InChIKeyDIRWLUKUWUENFE-SDNWHVSQSA-N
MW251.28 g/mol
LogP2.52
Rot. Bonds6

About (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid

(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid (PubChem CID 135589146) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
PubChem CID135589146
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
SMILESCc1ccc(/C(CCCCC(=O)O)=N/O)c(O)c1
InChIInChI=1S/C13H17NO4/c1-9-6-7-10(12(15)8-9)11(14-18)4-2-3-5-13(16)17/h6-8,15,18H,2-5H2,1H3,(H,16,17)/b14-11+
InChIKeyDIRWLUKUWUENFE-SDNWHVSQSA-N
XLogP2.52
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.52
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid
CID 4293573
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-5-methylphenol
CID 135589132
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
4-[(2-hydroxy-4-methylbenzoyl)-methylamino]butanoic acid
CID 43151825
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
2-[(Z)-N-anilino-C-[(11Z)-11-(2-hydroxy-4-methylphenyl)-11-(phenylhydrazinylidene)undecyl]carbonimidoyl]-5-methylphenol
CID 136886923
4-[(E)-N-hydroxy-C-octylcarbonimidoyl]benzene-1,3-diol
CID 135679169
4-(N-hydroxy-C-nonylcarbonimidoyl)benzene-1,3-diol
CID 4643220
dodecanedioic acid;1,4-xylene
CID 66586315
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
N-(5-amino-5-hydroxyiminopentyl)-2-hydroxy-4-methylbenzamide
CID 77036728

Frequently Asked Questions

What is the IUPAC name of (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid?
The IUPAC name of (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid (CID 135589146) is (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid.
What is the SMILES notation for (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid?
The canonical SMILES for (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid is Cc1ccc(/C(CCCCC(=O)O)=N/O)c(O)c1.
What is the InChIKey of (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid?
The InChIKey is DIRWLUKUWUENFE-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-6-7-10(12(15)8-9)11(14-18)4-2-3-5-13(16)17/h6-8,15,18H,2-5H2,1H3,(H,16,17)/b14-11+.
What are the key properties of (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid?
(6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-hydroxyimino-6-(2-hydroxy-4-methylphenyl)hexanoic acid is sourced from PubChem (CID 135589146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).