4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate

C18H31NO5 — CID 160797974

IUPAC4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate
SMILESCCC(C)/C=C\COCCOC(=O)/C=C/C(=O)OCC(C)(N)CC
InChIInChI=1S/C18H31NO5/c1-5-15(3)8-7-11-22-12-13-23-16(20)9-10-17(21)24-14-18(4,19)6-2/h7-10,15H,5-6,11-14,19H2,1-4H3/b8-7-,10-9+
InChIKeySCRNRKQWKCAQRD-UQGDGPGGSA-N
MW341.45 g/mol
LogP2.38
Rot. Bonds12

About 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate

4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate (PubChem CID 160797974) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate
PubChem CID160797974
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate
SMILESCCC(C)/C=C\COCCOC(=O)/C=C/C(=O)OCC(C)(N)CC
InChIInChI=1S/C18H31NO5/c1-5-15(3)8-7-11-22-12-13-23-16(20)9-10-17(21)24-14-18(4,19)6-2/h7-10,15H,5-6,11-14,19H2,1-4H3/b8-7-,10-9+
InChIKeySCRNRKQWKCAQRD-UQGDGPGGSA-N
XLogP2.38
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate (CID 160797974) is 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate is CCC(C)/C=C\COCCOC(=O)/C=C/C(=O)OCC(C)(N)CC.
What is the InChIKey of 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate?
The InChIKey is SCRNRKQWKCAQRD-UQGDGPGGSA-N. The full InChI is InChI=1S/C18H31NO5/c1-5-15(3)8-7-11-22-12-13-23-16(20)9-10-17(21)24-14-18(4,19)6-2/h7-10,15H,5-6,11-14,19H2,1-4H3/b8-7-,10-9+.
What are the key properties of 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate?
4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate has a molecular weight of 341.45 g/mol, XLogP of 2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-amino-2-methylbutyl) 1-O-[2-[(Z)-4-methylhex-2-enoxy]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 160797974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).