1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate

C15H24O5 — CID 59620842

IUPAC1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate
SMILESC=CCOC(=O)C(C)(C)CC(C)(OCC=C)C(=O)OC
InChIInChI=1S/C15H24O5/c1-7-9-19-12(16)14(3,4)11-15(5,13(17)18-6)20-10-8-2/h7-8H,1-2,9-11H2,3-6H3
InChIKeyKSJIBNRAZVVFSO-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.27
Rot. Bonds9

About 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate

1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate (PubChem CID 59620842) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate
PubChem CID59620842
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate
SMILESC=CCOC(=O)C(C)(C)CC(C)(OCC=C)C(=O)OC
InChIInChI=1S/C15H24O5/c1-7-9-19-12(16)14(3,4)11-15(5,13(17)18-6)20-10-8-2/h7-8H,1-2,9-11H2,3-6H3
InChIKeyKSJIBNRAZVVFSO-UHFFFAOYSA-N
XLogP2.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate?
The IUPAC name of 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate (CID 59620842) is 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate?
The canonical SMILES for 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate is C=CCOC(=O)C(C)(C)CC(C)(OCC=C)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate?
The InChIKey is KSJIBNRAZVVFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-9-19-12(16)14(3,4)11-15(5,13(17)18-6)20-10-8-2/h7-8H,1-2,9-11H2,3-6H3.
What are the key properties of 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate?
1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-prop-2-enyl 2,4,4-trimethyl-2-prop-2-enoxypentanedioate is sourced from PubChem (CID 59620842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).