N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide

C13H19NO3 — CID 146591614

IUPACN-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide
SMILESCCCC(=O)N(C(C)C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C13H19NO3/c1-4-5-12(16)14(10(2)3)13(17)8-6-11(15)7-9-13/h6-10,17H,4-5H2,1-3H3
InChIKeyXJJDQZZHWSPGTQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.41
Rot. Bonds4

About N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide

N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide (PubChem CID 146591614) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide
PubChem CID146591614
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide
SMILESCCCC(=O)N(C(C)C)C1(O)C=CC(=O)C=C1
InChIInChI=1S/C13H19NO3/c1-4-5-12(16)14(10(2)3)13(17)8-6-11(15)7-9-13/h6-10,17H,4-5H2,1-3H3
InChIKeyXJJDQZZHWSPGTQ-UHFFFAOYSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide?
The IUPAC name of N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide (CID 146591614) is N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide.
What is the SMILES notation for N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide?
The canonical SMILES for N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide is CCCC(=O)N(C(C)C)C1(O)C=CC(=O)C=C1.
What is the InChIKey of N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide?
The InChIKey is XJJDQZZHWSPGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-5-12(16)14(10(2)3)13(17)8-6-11(15)7-9-13/h6-10,17H,4-5H2,1-3H3.
What are the key properties of N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide?
N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide has a molecular weight of 237.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 146591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).