9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one

C16H22O4 — CID 10588652

IUPAC9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one
SMILESCC1(c2ccccc2)CCCOCCOCCOC1=O
InChIInChI=1S/C16H22O4/c1-16(14-6-3-2-4-7-14)8-5-9-18-10-11-19-12-13-20-15(16)17/h2-4,6-7H,5,8-13H2,1H3
InChIKeyUZWJDRXWLVKQKX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.31
Rot. Bonds1

About 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one

9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one (PubChem CID 10588652) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one.

Molecular Properties

Compound Name9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one
PubChem CID10588652
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one
SMILESCC1(c2ccccc2)CCCOCCOCCOC1=O
InChIInChI=1S/C16H22O4/c1-16(14-6-3-2-4-7-14)8-5-9-18-10-11-19-12-13-20-15(16)17/h2-4,6-7H,5,8-13H2,1H3
InChIKeyUZWJDRXWLVKQKX-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-phenyloxolan-2-one
CID 15937425
(3S)-3-methyl-3-phenylazetidin-2-one
CID 10329577
(1R,14R)-1,14-diphenyl-2,6,9,13-tetraoxabicyclo[12.4.0]octadecane
CID 15361394
3-(methoxymethyl)-3-phenyloxolan-2-one
CID 68741659
CID 1294556
CID 1294556
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(1S,5S)-6,6-dimethyl-1-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 131856201
4-methyl-4-phenyl-1,3-oxazinan-2-one
CID 105444856
5-methyl-1-(4-phenyloxan-4-yl)hexan-1-one
CID 83157696
3-(4-chlorophenyl)-3-phenyloxolan-2-one
CID 175135173
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042175

Frequently Asked Questions

What is the IUPAC name of 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one?
The IUPAC name of 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one (CID 10588652) is 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one.
What is the SMILES notation for 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one?
The canonical SMILES for 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one is CC1(c2ccccc2)CCCOCCOCCOC1=O.
What is the InChIKey of 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one?
The InChIKey is UZWJDRXWLVKQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(14-6-3-2-4-7-14)8-5-9-18-10-11-19-12-13-20-15(16)17/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one?
9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one has a molecular weight of 278.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-phenyl-1,4,7-trioxacyclododecan-8-one is sourced from PubChem (CID 10588652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).