6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one

C17H21NO4 — CID 135486486

IUPAC6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
SMILESCCCCCCc1cc2cc(C(C)=NO)c(=O)oc2cc1O
InChIInChI=1S/C17H21NO4/c1-3-4-5-6-7-12-8-13-9-14(11(2)18-21)17(20)22-16(13)10-15(12)19/h8-10,19,21H,3-7H2,1-2H3
InChIKeyDYSBGFNZHTVCTJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.82
Rot. Bonds6

About 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one

6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one (PubChem CID 135486486) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
PubChem CID135486486
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
SMILESCCCCCCc1cc2cc(C(C)=NO)c(=O)oc2cc1O
InChIInChI=1S/C17H21NO4/c1-3-4-5-6-7-12-8-13-9-14(11(2)18-21)17(20)22-16(13)10-15(12)19/h8-10,19,21H,3-7H2,1-2H3
InChIKeyDYSBGFNZHTVCTJ-UHFFFAOYSA-N
XLogP3.82
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one (CID 135486486) is 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one is CCCCCCc1cc2cc(C(C)=NO)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one?
The InChIKey is DYSBGFNZHTVCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-4-5-6-7-12-8-13-9-14(11(2)18-21)17(20)22-16(13)10-15(12)19/h8-10,19,21H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one?
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one has a molecular weight of 303.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one is sourced from PubChem (CID 135486486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).