[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate

C18H30O5 — CID 88827992

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate
SMILESC=C(C)COCC(C)(C)C(=O)OC(=O)C(C)(C)COCC(=C)C
InChIInChI=1S/C18H30O5/c1-13(2)9-21-11-17(5,6)15(19)23-16(20)18(7,8)12-22-10-14(3)4/h1,3,9-12H2,2,4-8H3
InChIKeyWOPJIZXOFWXUNR-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.29
Rot. Bonds10

About [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate

[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate (PubChem CID 88827992) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate
PubChem CID88827992
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate
SMILESC=C(C)COCC(C)(C)C(=O)OC(=O)C(C)(C)COCC(=C)C
InChIInChI=1S/C18H30O5/c1-13(2)9-21-11-17(5,6)15(19)23-16(20)18(7,8)12-22-10-14(3)4/h1,3,9-12H2,2,4-8H3
InChIKeyWOPJIZXOFWXUNR-UHFFFAOYSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate (CID 88827992) is [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate is C=C(C)COCC(C)(C)C(=O)OC(=O)C(C)(C)COCC(=C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate?
The InChIKey is WOPJIZXOFWXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-13(2)9-21-11-17(5,6)15(19)23-16(20)18(7,8)12-22-10-14(3)4/h1,3,9-12H2,2,4-8H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate?
[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate has a molecular weight of 326.43 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate is sourced from PubChem (CID 88827992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).