3-O-tert-butyl 1-O-prop-2-enyl propanedioate

C10H16O4 — CID 10330406

IUPAC3-O-tert-butyl 1-O-prop-2-enyl propanedioate
SMILESC=CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16O4/c1-5-6-13-8(11)7-9(12)14-10(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyNRVJYYJHQOAHAA-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds4

About 3-O-tert-butyl 1-O-prop-2-enyl propanedioate

3-O-tert-butyl 1-O-prop-2-enyl propanedioate (PubChem CID 10330406) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-prop-2-enyl propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-prop-2-enyl propanedioate
PubChem CID10330406
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-O-tert-butyl 1-O-prop-2-enyl propanedioate
SMILESC=CCOC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H16O4/c1-5-6-13-8(11)7-9(12)14-10(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyNRVJYYJHQOAHAA-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-O-tert-butyl 1-O-prop-2-enyl propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-prop-2-enyl propanedioate (CID 10330406) is 3-O-tert-butyl 1-O-prop-2-enyl propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-prop-2-enyl propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-prop-2-enyl propanedioate is C=CCOC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-prop-2-enyl propanedioate?
The InChIKey is NRVJYYJHQOAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-13-8(11)7-9(12)14-10(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 3-O-tert-butyl 1-O-prop-2-enyl propanedioate?
3-O-tert-butyl 1-O-prop-2-enyl propanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-prop-2-enyl propanedioate is sourced from PubChem (CID 10330406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).