5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid

C16H21NO5 — CID 139650443

IUPAC5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(CCCC(=O)O)=NO)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)15(20)22-12-9-7-11(8-10-12)13(17-21)5-4-6-14(18)19/h7-10,21H,4-6H2,1-3H3,(H,18,19)
InChIKeySBULXFFPAMUDQX-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.07
Rot. Bonds6

About 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid

5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid (PubChem CID 139650443) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid.

Molecular Properties

Compound Name5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid
PubChem CID139650443
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(CCCC(=O)O)=NO)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)15(20)22-12-9-7-11(8-10-12)13(17-21)5-4-6-14(18)19/h7-10,21H,4-6H2,1-3H3,(H,18,19)
InChIKeySBULXFFPAMUDQX-UHFFFAOYSA-N
XLogP3.07
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[C-[4-(N-ethylanilino)-4-oxobutyl]-N-hydroxycarbonimidoyl]phenyl] 2,2-dimethylpropanoate
CID 139650432
(6Z)-6-hydroxyimino-6-phenylhexanoic acid
CID 121009203
8-hydroxyimino-8-phenyloctanoic acid
CID 85433757
4-[4-(4-tert-butylphenyl)phenyl]-4-hydroxyiminobutanoic acid
CID 73432323
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate
CID 5140283
methyl 5-hydroxyimino-5-phenylpentanoate
CID 85308138
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
CID 3094830
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid?
The IUPAC name of 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid (CID 139650443) is 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid.
What is the SMILES notation for 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid?
The canonical SMILES for 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid is CC(C)(C)C(=O)Oc1ccc(C(CCCC(=O)O)=NO)cc1.
What is the InChIKey of 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid?
The InChIKey is SBULXFFPAMUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)15(20)22-12-9-7-11(8-10-12)13(17-21)5-4-6-14(18)19/h7-10,21H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid?
5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid is sourced from PubChem (CID 139650443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).