1-O-benzyl 3-O-tert-butyl propanedioate

C14H18O4 — CID 2736712

IUPAC1-O-benzyl 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyXKXXXODAXXAFNP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.46
Rot. Bonds4

About 1-O-benzyl 3-O-tert-butyl propanedioate

1-O-benzyl 3-O-tert-butyl propanedioate (PubChem CID 2736712) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl propanedioate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl propanedioate
PubChem CID2736712
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-O-benzyl 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyXKXXXODAXXAFNP-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl propanedioate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl propanedioate (CID 2736712) is 1-O-benzyl 3-O-tert-butyl propanedioate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl propanedioate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl propanedioate is CC(C)(C)OC(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl propanedioate?
The InChIKey is XKXXXODAXXAFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-O-benzyl 3-O-tert-butyl propanedioate?
1-O-benzyl 3-O-tert-butyl propanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl propanedioate is sourced from PubChem (CID 2736712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).