bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate

C22H32O9 — CID 88634919

IUPACbis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOC(=O)C=C.C=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4.C10H14O5/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-10H2;3-4H,1-2,5-8H2
InChIKeyNSXKNMMFSZBFFG-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.47
Rot. Bonds17

About bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate

bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate (PubChem CID 88634919) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Namebis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
PubChem CID88634919
Molecular FormulaC22H32O9
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Namebis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOC(=O)C=C.C=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4.C10H14O5/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-10H2;3-4H,1-2,5-8H2
InChIKeyNSXKNMMFSZBFFG-UHFFFAOYSA-N
XLogP2.47
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate?
The IUPAC name of bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate (CID 88634919) is bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate.
What is the SMILES notation for bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate?
The canonical SMILES for bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate is C=CC(=O)OCCOCCOC(=O)C=C.C=CCOC(=O)CCCCC(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate?
The InChIKey is NSXKNMMFSZBFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C10H14O5/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2;1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-10H2;3-4H,1-2,5-8H2.
What are the key properties of bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate?
bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate has a molecular weight of 440.49 g/mol, XLogP of 2.47, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate is sourced from PubChem (CID 88634919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).