3-hydroxyiminohenicos-12-en-4-one

C21H39NO2 — CID 173470318

IUPAC3-hydroxyiminohenicos-12-en-4-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CC)=NO
InChIInChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22-24/h11-12,24H,3-10,13-19H2,1-2H3
InChIKeyUWALZHZHXVPKKA-UHFFFAOYSA-N
MW337.55 g/mol
LogP6.83
Rot. Bonds17

About 3-hydroxyiminohenicos-12-en-4-one

3-hydroxyiminohenicos-12-en-4-one (PubChem CID 173470318) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 3-hydroxyiminohenicos-12-en-4-one.

Molecular Properties

Compound Name3-hydroxyiminohenicos-12-en-4-one
PubChem CID173470318
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name3-hydroxyiminohenicos-12-en-4-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CC)=NO
InChIInChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22-24/h11-12,24H,3-10,13-19H2,1-2H3
InChIKeyUWALZHZHXVPKKA-UHFFFAOYSA-N
XLogP6.83
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyiminohenicos-12-en-4-one?
The IUPAC name of 3-hydroxyiminohenicos-12-en-4-one (CID 173470318) is 3-hydroxyiminohenicos-12-en-4-one.
What is the SMILES notation for 3-hydroxyiminohenicos-12-en-4-one?
The canonical SMILES for 3-hydroxyiminohenicos-12-en-4-one is CCCCCCCCC=CCCCCCCCC(=O)C(CC)=NO.
What is the InChIKey of 3-hydroxyiminohenicos-12-en-4-one?
The InChIKey is UWALZHZHXVPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)20(4-2)22-24/h11-12,24H,3-10,13-19H2,1-2H3.
What are the key properties of 3-hydroxyiminohenicos-12-en-4-one?
3-hydroxyiminohenicos-12-en-4-one has a molecular weight of 337.55 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyiminohenicos-12-en-4-one is sourced from PubChem (CID 173470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).