3-ethylpentan-3-ol;4-nitrobenzoic acid

C14H21NO5 — CID 71350734

IUPAC3-ethylpentan-3-ol;4-nitrobenzoic acid
SMILESCCC(O)(CC)CC.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C7H16O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-7(8,5-2)6-3/h1-4H,(H,9,10);8H,4-6H2,1-3H3
InChIKeyPLIUFJQCKDZXHD-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.24
Rot. Bonds5

About 3-ethylpentan-3-ol;4-nitrobenzoic acid

3-ethylpentan-3-ol;4-nitrobenzoic acid (PubChem CID 71350734) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-ethylpentan-3-ol;4-nitrobenzoic acid.

Molecular Properties

Compound Name3-ethylpentan-3-ol;4-nitrobenzoic acid
PubChem CID71350734
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-ethylpentan-3-ol;4-nitrobenzoic acid
SMILESCCC(O)(CC)CC.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C7H16O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-7(8,5-2)6-3/h1-4H,(H,9,10);8H,4-6H2,1-3H3
InChIKeyPLIUFJQCKDZXHD-UHFFFAOYSA-N
XLogP3.24
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-ol;4-nitrobenzoic acid?
The IUPAC name of 3-ethylpentan-3-ol;4-nitrobenzoic acid (CID 71350734) is 3-ethylpentan-3-ol;4-nitrobenzoic acid.
What is the SMILES notation for 3-ethylpentan-3-ol;4-nitrobenzoic acid?
The canonical SMILES for 3-ethylpentan-3-ol;4-nitrobenzoic acid is CCC(O)(CC)CC.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethylpentan-3-ol;4-nitrobenzoic acid?
The InChIKey is PLIUFJQCKDZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C7H16O/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-4-7(8,5-2)6-3/h1-4H,(H,9,10);8H,4-6H2,1-3H3.
What are the key properties of 3-ethylpentan-3-ol;4-nitrobenzoic acid?
3-ethylpentan-3-ol;4-nitrobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-ol;4-nitrobenzoic acid is sourced from PubChem (CID 71350734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).