2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate

C21H32O8 — CID 123247723

IUPAC2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate
SMILESC=COCCOCCOC(=O)C(=C)C(C)=COC(C=C)OCCOCCOC=C
InChIInChI=1S/C21H32O8/c1-6-20(27-15-13-25-11-9-23-7-2)29-17-18(4)19(5)21(22)28-16-14-26-12-10-24-8-3/h6-8,17,20H,1-3,5,9-16H2,4H3
InChIKeyGJUYLVUYYPTUBP-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.89
Rot. Bonds20

About 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate

2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate (PubChem CID 123247723) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate.

Molecular Properties

Compound Name2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate
PubChem CID123247723
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate
SMILESC=COCCOCCOC(=O)C(=C)C(C)=COC(C=C)OCCOCCOC=C
InChIInChI=1S/C21H32O8/c1-6-20(27-15-13-25-11-9-23-7-2)29-17-18(4)19(5)21(22)28-16-14-26-12-10-24-8-3/h6-8,17,20H,1-3,5,9-16H2,4H3
InChIKeyGJUYLVUYYPTUBP-UHFFFAOYSA-N
XLogP2.89
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate?
The IUPAC name of 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate (CID 123247723) is 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate.
What is the SMILES notation for 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate?
The canonical SMILES for 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate is C=COCCOCCOC(=O)C(=C)C(C)=COC(C=C)OCCOCCOC=C.
What is the InChIKey of 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate?
The InChIKey is GJUYLVUYYPTUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O8/c1-6-20(27-15-13-25-11-9-23-7-2)29-17-18(4)19(5)21(22)28-16-14-26-12-10-24-8-3/h6-8,17,20H,1-3,5,9-16H2,4H3.
What are the key properties of 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate?
2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate has a molecular weight of 412.48 g/mol, XLogP of 2.89, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenoxyethoxy)ethyl 4-[1-[2-(2-ethenoxyethoxy)ethoxy]prop-2-enoxy]-3-methyl-2-methylidenebut-3-enoate is sourced from PubChem (CID 123247723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).