6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid

C18H25NO5 — CID 39186936

IUPAC6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid
SMILESCC(C)(COc1ccc(C=O)cc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,13-24-15-9-7-14(12-20)8-10-15)17(23)19-11-5-3-4-6-16(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGOFPISIGPOUSFX-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.67
Rot. Bonds11

About 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid

6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid (PubChem CID 39186936) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid
PubChem CID39186936
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid
SMILESCC(C)(COc1ccc(C=O)cc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,13-24-15-9-7-14(12-20)8-10-15)17(23)19-11-5-3-4-6-16(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGOFPISIGPOUSFX-UHFFFAOYSA-N
XLogP2.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(4-formylphenoxy)heptanoic acid
CID 169448959
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091
7-[(2-methoxy-2-phenylpropanoyl)amino]heptanoic acid
CID 119227666
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid
CID 82033015
6-[[2,2-dimethyl-3-(3-methyl-2-oxo-1-pyridinyl)propanoyl]amino]hexanoic acid
CID 39150934
[5-(4-formylphenoxy)-2-methylpentan-2-yl] carbamate
CID 175140614
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
4-(2,2,3-trimethylbutoxy)benzaldehyde
CID 166913587
6-[[2-(2-methoxyphenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119352357
2-(4-formylphenoxy)acetic acid;2-(4-formylphenoxy)-N-propylacetamide
CID 159419255

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid (CID 39186936) is 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid is CC(C)(COc1ccc(C=O)cc1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid?
The InChIKey is GOFPISIGPOUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,13-24-15-9-7-14(12-20)8-10-15)17(23)19-11-5-3-4-6-16(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid?
6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-formylphenoxy)-2,2-dimethylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 39186936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).