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

C15H27NO4 — CID 58451792

IUPAC1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)CNCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H27NO4/c1-12(2)11-16-9-5-6-10-19-14(17)7-8-15(18)20-13(3)4/h13,16H,1,5-11H2,2-4H3
InChIKeyRFIINJVSGXRDOB-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.21
Rot. Bonds11

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

1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate (PubChem CID 58451792) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
PubChem CID58451792
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)CNCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H27NO4/c1-12(2)11-16-9-5-6-10-19-14(17)7-8-15(18)20-13(3)4/h13,16H,1,5-11H2,2-4H3
InChIKeyRFIINJVSGXRDOB-UHFFFAOYSA-N
XLogP2.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.21
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'}

Analyze 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886
Propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] butanedioate
CID 88563967
Propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate
CID 88906815
1-O-methyl 4-O-[4-(2-methylprop-2-enylamino)butyl] butanedioate
CID 88906818
4-(2-Methylprop-2-enylamino)butyl 2-methylpropanoate
CID 88906930
Ethyl 4-(2-methylprop-2-enylamino)butanoate
CID 60687701
Ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate
CID 114615300

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate (CID 58451792) is 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate is C=C(C)CNCCCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate?
The InChIKey is RFIINJVSGXRDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-12(2)11-16-9-5-6-10-19-14(17)7-8-15(18)20-13(3)4/h13,16H,1,5-11H2,2-4H3.
What are the key properties of 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate?
1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate has a molecular weight of 285.38 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 58451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).