ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

C47H78O16 — CID 100953940

IUPACethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC
InChIInChI=1S/C47H78O16/c1-3-40(48)57-33-19-6-13-27-42(50)59-35-21-8-15-29-44(52)61-37-23-10-17-31-46(54)63-39-25-11-18-32-47(55)62-38-24-9-16-30-45(53)60-36-22-7-14-28-43(51)58-34-20-5-12-26-41(49)56-4-2/h3H,1,4-39H2,2H3
InChIKeyXRVYYLVKMWYMMC-UHFFFAOYSA-N
MW899.12 g/mol
LogP8.46
Rot. Bonds44

About ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (PubChem CID 100953940) has the molecular formula C47H78O16 and a molecular weight of 899.12 g/mol. Its IUPAC name is ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
PubChem CID100953940
Molecular FormulaC47H78O16
Molecular Weight899.12 g/mol
Exact Mass898.53
IUPAC Nameethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC
InChIInChI=1S/C47H78O16/c1-3-40(48)57-33-19-6-13-27-42(50)59-35-21-8-15-29-44(52)61-37-23-10-17-31-46(54)63-39-25-11-18-32-47(55)62-38-24-9-16-30-45(53)60-36-22-7-14-28-43(51)58-34-20-5-12-26-41(49)56-4-2/h3H,1,4-39H2,2H3
InChIKeyXRVYYLVKMWYMMC-UHFFFAOYSA-N
XLogP8.46
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.12
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate with MolForge

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Related Compounds

6-prop-2-enoyloxyhexyl octanoate
CID 54500825
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
6-ethoxyhexyl prop-2-enoate
CID 88877184
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The IUPAC name of ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (CID 100953940) is ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.
What is the SMILES notation for ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The canonical SMILES for ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is C=CC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The InChIKey is XRVYYLVKMWYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O16/c1-3-40(48)57-33-19-6-13-27-42(50)59-35-21-8-15-29-44(52)61-37-23-10-17-31-46(54)63-39-25-11-18-32-47(55)62-38-24-9-16-30-45(53)60-36-22-7-14-28-43(51)58-34-20-5-12-26-41(49)56-4-2/h3H,1,4-39H2,2H3.
What are the key properties of ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate has a molecular weight of 899.12 g/mol, XLogP of 8.46, 44 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is sourced from PubChem (CID 100953940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).