[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate

C30H55NO11 — CID 87132608

IUPAC[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCCOCCOCCOCCOCCC(=O)OC1(CC)COC2(CC(C)(C)N(COOC(C)=O)C(C)(C)C2)OC1
InChIInChI=1S/C30H55NO11/c1-8-10-12-34-14-16-36-18-19-37-17-15-35-13-11-26(33)41-29(9-2)22-38-30(39-23-29)20-27(4,5)31(28(6,7)21-30)24-40-42-25(3)32/h8-24H2,1-7H3
InChIKeyLXNROTFMAGMJOM-UHFFFAOYSA-N
MW605.77 g/mol
LogP3.78
Rot. Bonds20

About [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate

[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 87132608) has the molecular formula C30H55NO11 and a molecular weight of 605.77 g/mol. Its IUPAC name is [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate
PubChem CID87132608
Molecular FormulaC30H55NO11
Molecular Weight605.77 g/mol
Exact Mass605.38
IUPAC Name[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCCOCCOCCOCCOCCC(=O)OC1(CC)COC2(CC(C)(C)N(COOC(C)=O)C(C)(C)C2)OC1
InChIInChI=1S/C30H55NO11/c1-8-10-12-34-14-16-36-18-19-37-17-15-35-13-11-26(33)41-29(9-2)22-38-30(39-23-29)20-27(4,5)31(28(6,7)21-30)24-40-42-25(3)32/h8-24H2,1-7H3
InChIKeyLXNROTFMAGMJOM-UHFFFAOYSA-N
XLogP3.78
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate (CID 87132608) is [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate is CCCCOCCOCCOCCOCCC(=O)OC1(CC)COC2(CC(C)(C)N(COOC(C)=O)C(C)(C)C2)OC1.
What is the InChIKey of [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate?
The InChIKey is LXNROTFMAGMJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO11/c1-8-10-12-34-14-16-36-18-19-37-17-15-35-13-11-26(33)41-29(9-2)22-38-30(39-23-29)20-27(4,5)31(28(6,7)21-30)24-40-42-25(3)32/h8-24H2,1-7H3.
What are the key properties of [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate?
[9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 605.77 g/mol, XLogP of 3.78, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(acetylperoxymethyl)-3-ethyl-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl] 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 87132608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).