1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate

C20H32O8 — CID 166589996

IUPAC1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
SMILESC=CC(=O)OCCOC(=O)C(CC)CC(C)C(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C20H32O8/c1-6-14(4)18(22)26-11-12-27-19(23)15(5)13-16(7-2)20(24)28-10-9-25-17(21)8-3/h8,14-16H,3,6-7,9-13H2,1-2,4-5H3
InChIKeySVUXSJBSHWLQND-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.44
Rot. Bonds14

About 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate

1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate (PubChem CID 166589996) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
PubChem CID166589996
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
SMILESC=CC(=O)OCCOC(=O)C(CC)CC(C)C(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C20H32O8/c1-6-14(4)18(22)26-11-12-27-19(23)15(5)13-16(7-2)20(24)28-10-9-25-17(21)8-3/h8,14-16H,3,6-7,9-13H2,1-2,4-5H3
InChIKeySVUXSJBSHWLQND-UHFFFAOYSA-N
XLogP2.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate with MolForge

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Related Compounds

icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
CID 164970807
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 159924907
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate?
The IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate (CID 166589996) is 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate.
What is the SMILES notation for 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate?
The canonical SMILES for 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate is C=CC(=O)OCCOC(=O)C(CC)CC(C)C(=O)OCCOC(=O)C(C)CC.
What is the InChIKey of 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate?
The InChIKey is SVUXSJBSHWLQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O8/c1-6-14(4)18(22)26-11-12-27-19(23)15(5)13-16(7-2)20(24)28-10-9-25-17(21)8-3/h8,14-16H,3,6-7,9-13H2,1-2,4-5H3.
What are the key properties of 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate?
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate has a molecular weight of 400.47 g/mol, XLogP of 2.44, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate is sourced from PubChem (CID 166589996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).