N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide

C16H23NO4 — CID 90822478

IUPACN-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide
SMILESCC1=C(C)C(=O)C(C(C)CCC(=O)NCCO)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-9(5-6-13(19)17-7-8-18)14-12(4)15(20)10(2)11(3)16(14)21/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyVPBDUSKUJVJELH-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.32
Rot. Bonds6

About N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide

N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide (PubChem CID 90822478) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide
PubChem CID90822478
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC NameN-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide
SMILESCC1=C(C)C(=O)C(C(C)CCC(=O)NCCO)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-9(5-6-13(19)17-7-8-18)14-12(4)15(20)10(2)11(3)16(14)21/h9,18H,5-8H2,1-4H3,(H,17,19)
InChIKeyVPBDUSKUJVJELH-UHFFFAOYSA-N
XLogP1.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide (CID 90822478) is N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide is CC1=C(C)C(=O)C(C(C)CCC(=O)NCCO)=C(C)C1=O.
What is the InChIKey of N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide?
The InChIKey is VPBDUSKUJVJELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-9(5-6-13(19)17-7-8-18)14-12(4)15(20)10(2)11(3)16(14)21/h9,18H,5-8H2,1-4H3,(H,17,19).
What are the key properties of N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide?
N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide has a molecular weight of 293.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide is sourced from PubChem (CID 90822478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).