methyl 2-(1,3-dioxan-2-yl)acetate

C7H12O4 — CID 59252297

IUPACmethyl 2-(1,3-dioxan-2-yl)acetate
SMILESCOC(=O)CC1OCCCO1
InChIInChI=1S/C7H12O4/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3
InChIKeyQXNMNNIWGFPBOX-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.31
Rot. Bonds2

About methyl 2-(1,3-dioxan-2-yl)acetate

methyl 2-(1,3-dioxan-2-yl)acetate (PubChem CID 59252297) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2-(1,3-dioxan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxan-2-yl)acetate
PubChem CID59252297
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2-(1,3-dioxan-2-yl)acetate
SMILESCOC(=O)CC1OCCCO1
InChIInChI=1S/C7H12O4/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3
InChIKeyQXNMNNIWGFPBOX-UHFFFAOYSA-N
XLogP0.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate
CID 177423935
1-(1,3-dioxan-2-yl)propan-2-one
CID 12688984
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
methyl 2-[(6S)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 131844999
methyl 2-[2-(oxan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169151
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-one
CID 44603818
2-(1,3-dioxan-2-yl)-N-prop-2-ynylacetamide
CID 130626703
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxan-2-yl)acetate?
The IUPAC name of methyl 2-(1,3-dioxan-2-yl)acetate (CID 59252297) is methyl 2-(1,3-dioxan-2-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dioxan-2-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dioxan-2-yl)acetate is COC(=O)CC1OCCCO1.
What is the InChIKey of methyl 2-(1,3-dioxan-2-yl)acetate?
The InChIKey is QXNMNNIWGFPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-9-6(8)5-7-10-3-2-4-11-7/h7H,2-5H2,1H3.
What are the key properties of methyl 2-(1,3-dioxan-2-yl)acetate?
methyl 2-(1,3-dioxan-2-yl)acetate has a molecular weight of 160.17 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxan-2-yl)acetate is sourced from PubChem (CID 59252297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).