3-butyl-1-hydroxyimino-1-phenylheptan-2-ol

C17H27NO2 — CID 87078217

IUPAC3-butyl-1-hydroxyimino-1-phenylheptan-2-ol
SMILESCCCCC(CCCC)C(O)C(=NO)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-5-10-15(11-6-4-2)17(19)16(18-20)14-12-8-7-9-13-14/h7-9,12-13,15,17,19-20H,3-6,10-11H2,1-2H3
InChIKeyUNJGEWYTCXNJEE-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.22
Rot. Bonds9

About 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol

3-butyl-1-hydroxyimino-1-phenylheptan-2-ol (PubChem CID 87078217) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol.

Molecular Properties

Compound Name3-butyl-1-hydroxyimino-1-phenylheptan-2-ol
PubChem CID87078217
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-butyl-1-hydroxyimino-1-phenylheptan-2-ol
SMILESCCCCC(CCCC)C(O)C(=NO)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-3-5-10-15(11-6-4-2)17(19)16(18-20)14-12-8-7-9-13-14/h7-9,12-13,15,17,19-20H,3-6,10-11H2,1-2H3
InChIKeyUNJGEWYTCXNJEE-UHFFFAOYSA-N
XLogP4.22
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol?
The IUPAC name of 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol (CID 87078217) is 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol.
What is the SMILES notation for 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol?
The canonical SMILES for 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol is CCCCC(CCCC)C(O)C(=NO)c1ccccc1.
What is the InChIKey of 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol?
The InChIKey is UNJGEWYTCXNJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-10-15(11-6-4-2)17(19)16(18-20)14-12-8-7-9-13-14/h7-9,12-13,15,17,19-20H,3-6,10-11H2,1-2H3.
What are the key properties of 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol?
3-butyl-1-hydroxyimino-1-phenylheptan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hydroxyimino-1-phenylheptan-2-ol is sourced from PubChem (CID 87078217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).