6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate

C30H50O11 — CID 88981162

IUPAC6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCOOCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC=O
InChIInChI=1S/C30H50O11/c1-26(2)30(35)39-24-25-41-40-23-15-7-10-18-29(34)38-22-14-6-9-17-28(33)37-21-13-5-8-16-27(32)36-20-12-4-3-11-19-31/h19H,1,3-18,20-25H2,2H3
InChIKeyNZJWPWFYDVOMIQ-UHFFFAOYSA-N
MW586.72 g/mol
LogP5.12
Rot. Bonds29

About 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate

6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate (PubChem CID 88981162) has the molecular formula C30H50O11 and a molecular weight of 586.72 g/mol. Its IUPAC name is 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate.

Molecular Properties

Compound Name6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
PubChem CID88981162
Molecular FormulaC30H50O11
Molecular Weight586.72 g/mol
Exact Mass586.34
IUPAC Name6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCOOCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC=O
InChIInChI=1S/C30H50O11/c1-26(2)30(35)39-24-25-41-40-23-15-7-10-18-29(34)38-22-14-6-9-17-28(33)37-21-13-5-8-16-27(32)36-20-12-4-3-11-19-31/h19H,1,3-18,20-25H2,2H3
InChIKeyNZJWPWFYDVOMIQ-UHFFFAOYSA-N
XLogP5.12
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
formaldehyde;henicosanedial;2-octadecoxyethyl 2-methylprop-2-enoate
CID 161226502
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
5-oxopentyl pentanoate
CID 172587572
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate?
The IUPAC name of 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate (CID 88981162) is 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate.
What is the SMILES notation for 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate?
The canonical SMILES for 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate is C=C(C)C(=O)OCCOOCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC=O.
What is the InChIKey of 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate?
The InChIKey is NZJWPWFYDVOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O11/c1-26(2)30(35)39-24-25-41-40-23-15-7-10-18-29(34)38-22-14-6-9-17-28(33)37-21-13-5-8-16-27(32)36-20-12-4-3-11-19-31/h19H,1,3-18,20-25H2,2H3.
What are the key properties of 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate?
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate has a molecular weight of 586.72 g/mol, XLogP of 5.12, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate is sourced from PubChem (CID 88981162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).