2-methyl-2-(6-oxoheptoxy)oxetan-3-one

C11H18O4 — CID 23516111

IUPAC2-methyl-2-(6-oxoheptoxy)oxetan-3-one
SMILESCC(=O)CCCCCOC1(C)OCC1=O
InChIInChI=1S/C11H18O4/c1-9(12)6-4-3-5-7-14-11(2)10(13)8-15-11/h3-8H2,1-2H3
InChIKeyXAFAOTCHGXAVLY-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.47
Rot. Bonds7

About 2-methyl-2-(6-oxoheptoxy)oxetan-3-one

2-methyl-2-(6-oxoheptoxy)oxetan-3-one (PubChem CID 23516111) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-methyl-2-(6-oxoheptoxy)oxetan-3-one.

Molecular Properties

Compound Name2-methyl-2-(6-oxoheptoxy)oxetan-3-one
PubChem CID23516111
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-methyl-2-(6-oxoheptoxy)oxetan-3-one
SMILESCC(=O)CCCCCOC1(C)OCC1=O
InChIInChI=1S/C11H18O4/c1-9(12)6-4-3-5-7-14-11(2)10(13)8-15-11/h3-8H2,1-2H3
InChIKeyXAFAOTCHGXAVLY-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
CID 12027932
6,6-Diethoxyheptane-2,5-dione
CID 15274605
1,1,1-Tri(propan-2-yloxy)heptane-2,3-dione
CID 141041790
5,7,7-Trimethoxynonan-4-one
CID 144905980
3-Heptanone, 2,2-diethoxy-
CID 12296888
2,2-Diethoxycycloheptan-1-one
CID 13465281
4-Butyl-2,2-dimethyl-1,3-dioxan-5-one
CID 21630601
CID 22111937
CID 22111937
1,1-Diethoxyheptan-2-one
CID 79495161
3,3-Di(propan-2-yloxy)heptane-2,4-dione
CID 174971374
1,1,1-Tripropoxyicosan-2-one
CID 175008834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(6-oxoheptoxy)oxetan-3-one?
The IUPAC name of 2-methyl-2-(6-oxoheptoxy)oxetan-3-one (CID 23516111) is 2-methyl-2-(6-oxoheptoxy)oxetan-3-one.
What is the SMILES notation for 2-methyl-2-(6-oxoheptoxy)oxetan-3-one?
The canonical SMILES for 2-methyl-2-(6-oxoheptoxy)oxetan-3-one is CC(=O)CCCCCOC1(C)OCC1=O.
What is the InChIKey of 2-methyl-2-(6-oxoheptoxy)oxetan-3-one?
The InChIKey is XAFAOTCHGXAVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-9(12)6-4-3-5-7-14-11(2)10(13)8-15-11/h3-8H2,1-2H3.
What are the key properties of 2-methyl-2-(6-oxoheptoxy)oxetan-3-one?
2-methyl-2-(6-oxoheptoxy)oxetan-3-one has a molecular weight of 214.26 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(6-oxoheptoxy)oxetan-3-one is sourced from PubChem (CID 23516111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).