(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate

C13H25NO4 — CID 171658924

IUPAC(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OCC1COC(C)(C)OC1
InChIInChI=1S/C13H25NO4/c1-13(2)17-9-11(10-18-13)8-16-12(15)6-5-7-14(3)4/h11H,5-10H2,1-4H3
InChIKeySDPFSXVMWPKMMN-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.27
Rot. Bonds6

About (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate

(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate (PubChem CID 171658924) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate
PubChem CID171658924
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OCC1COC(C)(C)OC1
InChIInChI=1S/C13H25NO4/c1-13(2)17-9-11(10-18-13)8-16-12(15)6-5-7-14(3)4/h11H,5-10H2,1-4H3
InChIKeySDPFSXVMWPKMMN-UHFFFAOYSA-N
XLogP1.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate (CID 171658924) is (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OCC1COC(C)(C)OC1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate?
The InChIKey is SDPFSXVMWPKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2)17-9-11(10-18-13)8-16-12(15)6-5-7-14(3)4/h11H,5-10H2,1-4H3.
What are the key properties of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate?
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate has a molecular weight of 259.35 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 171658924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).