[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C17H35NO4 — CID 147929883

IUPAC[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CNCCO)C(C)(C)C
InChIInChI=1S/C17H35NO4/c1-15(2,3)12-17(7,16(4,5)6)14(21)22-11-13(20)10-18-8-9-19/h13,18-20H,8-12H2,1-7H3
InChIKeyIJQZAASDDAVPFI-UHFFFAOYSA-N
MW317.47 g/mol
LogP1.96
Rot. Bonds8

About [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 147929883) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID147929883
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CNCCO)C(C)(C)C
InChIInChI=1S/C17H35NO4/c1-15(2,3)12-17(7,16(4,5)6)14(21)22-11-13(20)10-18-8-9-19/h13,18-20H,8-12H2,1-7H3
InChIKeyIJQZAASDDAVPFI-UHFFFAOYSA-N
XLogP1.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 147929883) is [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(O)CNCCO)C(C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is IJQZAASDDAVPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO4/c1-15(2,3)12-17(7,16(4,5)6)14(21)22-11-13(20)10-18-8-9-19/h13,18-20H,8-12H2,1-7H3.
What are the key properties of [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 317.47 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-hydroxyethylamino)propyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 147929883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).