(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol

C13H17NO3 — CID 13110965

IUPAC(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+
InChIKeyUBYPYFBYVCHAAM-RMKNXTFCSA-N
MW235.28 g/mol
LogP3.02
Rot. Bonds3

About (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol

(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol (PubChem CID 13110965) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
PubChem CID13110965
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+
InChIKeyUBYPYFBYVCHAAM-RMKNXTFCSA-N
XLogP3.02
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The IUPAC name of (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol (CID 13110965) is (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The canonical SMILES for (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol is CC(C)(C)C(O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
The InChIKey is UBYPYFBYVCHAAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-9,12,15H,1-3H3/b9-6+.
What are the key properties of (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol?
(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol has a molecular weight of 235.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol is sourced from PubChem (CID 13110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).