tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate

C24H43NO7 — CID 168800630

IUPACtert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate
SMILESC#CCOCCOCCOCCOCCN(CC(=O)CC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO7/c1-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25(19-21(26)18-23(2,3)4)20-22(27)32-24(5,6)7/h1H,9-20H2,2-7H3
InChIKeyPJHNSNUZXRBEKP-UHFFFAOYSA-N
MW457.61 g/mol
LogP2.34
Rot. Bonds18

About tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate

tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate (PubChem CID 168800630) has the molecular formula C24H43NO7 and a molecular weight of 457.61 g/mol. Its IUPAC name is tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate
PubChem CID168800630
Molecular FormulaC24H43NO7
Molecular Weight457.61 g/mol
Exact Mass457.30
IUPAC Nametert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate
SMILESC#CCOCCOCCOCCOCCN(CC(=O)CC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO7/c1-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25(19-21(26)18-23(2,3)4)20-22(27)32-24(5,6)7/h1H,9-20H2,2-7H3
InChIKeyPJHNSNUZXRBEKP-UHFFFAOYSA-N
XLogP2.34
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate (CID 168800630) is tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate is C#CCOCCOCCOCCOCCN(CC(=O)CC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate?
The InChIKey is PJHNSNUZXRBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO7/c1-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25(19-21(26)18-23(2,3)4)20-22(27)32-24(5,6)7/h1H,9-20H2,2-7H3.
What are the key properties of tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate?
tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate has a molecular weight of 457.61 g/mol, XLogP of 2.34, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,4-dimethyl-2-oxopentyl)-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]acetate is sourced from PubChem (CID 168800630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).