4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid

C17H25NO5 — CID 174516745

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid
SMILESCCCCCNOc1cc(C(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C17H25NO5/c1-5-6-7-10-18-23-14-11-12(8-9-13(14)15(19)20)16(21)22-17(2,3)4/h8-9,11,18H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyPEIVQPVQQYOJRJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.41
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid (PubChem CID 174516745) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid
PubChem CID174516745
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid
SMILESCCCCCNOc1cc(C(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C17H25NO5/c1-5-6-7-10-18-23-14-11-12(8-9-13(14)15(19)20)16(21)22-17(2,3)4/h8-9,11,18H,5-7,10H2,1-4H3,(H,19,20)
InChIKeyPEIVQPVQQYOJRJ-UHFFFAOYSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 86182031
2-octadecoxyterephthalic acid
CID 142668937
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CID 121440206
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90281183
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
2-butoxy-4-ethylbenzoic acid
CID 174580616
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid (CID 174516745) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid is CCCCCNOc1cc(C(=O)OC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid?
The InChIKey is PEIVQPVQQYOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-6-7-10-18-23-14-11-12(8-9-13(14)15(19)20)16(21)22-17(2,3)4/h8-9,11,18H,5-7,10H2,1-4H3,(H,19,20).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pentylamino)oxybenzoic acid is sourced from PubChem (CID 174516745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).