N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide

C19H27NO4 — CID 90651583

IUPACN-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H27NO4/c21-18(7-4-11-23-17-5-2-1-3-6-17)20-16-8-12-24-19(15-16)9-13-22-14-10-19/h1-3,5-6,16H,4,7-15H2,(H,20,21)
InChIKeyYIVXGFMWUPPMEY-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.69
Rot. Bonds6

About N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide

N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide (PubChem CID 90651583) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide
PubChem CID90651583
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC NameN-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC1CCOC2(CCOCC2)C1
InChIInChI=1S/C19H27NO4/c21-18(7-4-11-23-17-5-2-1-3-6-17)20-16-8-12-24-19(15-16)9-13-22-14-10-19/h1-3,5-6,16H,4,7-15H2,(H,20,21)
InChIKeyYIVXGFMWUPPMEY-UHFFFAOYSA-N
XLogP2.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide?
The IUPAC name of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide (CID 90651583) is N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC1CCOC2(CCOCC2)C1.
What is the InChIKey of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide?
The InChIKey is YIVXGFMWUPPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c21-18(7-4-11-23-17-5-2-1-3-6-17)20-16-8-12-24-19(15-16)9-13-22-14-10-19/h1-3,5-6,16H,4,7-15H2,(H,20,21).
What are the key properties of N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide?
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide has a molecular weight of 333.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-phenoxybutanamide is sourced from PubChem (CID 90651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).