4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one

C9H12O5 — CID 166746935

IUPAC4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
SMILESCC1CC(C2CCOC(=O)O2)OC1=O
InChIInChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3
InChIKeyPENLVCZMNXBLSR-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.86
Rot. Bonds1

About 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one

4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one (PubChem CID 166746935) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
PubChem CID166746935
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
SMILESCC1CC(C2CCOC(=O)O2)OC1=O
InChIInChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3
InChIKeyPENLVCZMNXBLSR-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl 2-methyl-2-[(2R,3R,7S,10R)-2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]propanoate
CID 13858406
(5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 16120045
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
(5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 134855131
methyl 2-methyl-2-[(2R,3R,7S,10S)-2,3,10-trimethyl-1,4,6-trioxaspiro[4.5]decan-7-yl]propanoate
CID 134860893
(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one
CID 134866188
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The IUPAC name of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one (CID 166746935) is 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one.
What is the SMILES notation for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The canonical SMILES for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one is CC1CC(C2CCOC(=O)O2)OC1=O.
What is the InChIKey of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The InChIKey is PENLVCZMNXBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3.
What are the key properties of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one has a molecular weight of 200.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one is sourced from PubChem (CID 166746935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).