methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

C14H23NO5 — CID 143470729

IUPACmethyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCC(C#N)COCC1COC(C)(CCC(=O)OC)O1
InChIInChI=1S/C14H23NO5/c1-4-11(7-15)8-18-9-12-10-19-14(2,20-12)6-5-13(16)17-3/h11-12H,4-6,8-10H2,1-3H3
InChIKeyNEXSNUAHUWQDDV-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.64
Rot. Bonds8

About methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate

methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (PubChem CID 143470729) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
PubChem CID143470729
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
SMILESCCC(C#N)COCC1COC(C)(CCC(=O)OC)O1
InChIInChI=1S/C14H23NO5/c1-4-11(7-15)8-18-9-12-10-19-14(2,20-12)6-5-13(16)17-3/h11-12H,4-6,8-10H2,1-3H3
InChIKeyNEXSNUAHUWQDDV-UHFFFAOYSA-N
XLogP1.64
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate (CID 143470729) is methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is CCC(C#N)COCC1COC(C)(CCC(=O)OC)O1.
What is the InChIKey of methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
The InChIKey is NEXSNUAHUWQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-11(7-15)8-18-9-12-10-19-14(2,20-12)6-5-13(16)17-3/h11-12H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate?
methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate has a molecular weight of 285.34 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-cyanobutoxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate is sourced from PubChem (CID 143470729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).