1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate

C13H23NO4 — CID 88906818

IUPAC1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate
SMILESC=C(C)CNCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C13H23NO4/c1-11(2)10-14-8-4-5-9-18-13(16)7-6-12(15)17-3/h14H,1,4-10H2,2-3H3
InChIKeyOZDOXRFVABGICQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.43
Rot. Bonds10

About 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate

1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate (PubChem CID 88906818) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate
PubChem CID88906818
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate
SMILESC=C(C)CNCCCCOC(=O)CCC(=O)OC
InChIInChI=1S/C13H23NO4/c1-11(2)10-14-8-4-5-9-18-13(16)7-6-12(15)17-3/h14H,1,4-10H2,2-3H3
InChIKeyOZDOXRFVABGICQ-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate (CID 88906818) is 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate is C=C(C)CNCCCCOC(=O)CCC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate?
The InChIKey is OZDOXRFVABGICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-11(2)10-14-8-4-5-9-18-13(16)7-6-12(15)17-3/h14H,1,4-10H2,2-3H3.
What are the key properties of 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate?
1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate is sourced from PubChem (CID 88906818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).