1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate

C12H18O5 — CID 54301444

IUPAC1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OC1CCCCO1
InChIInChI=1S/C12H18O5/c1-9(2)16-10(13)6-7-11(14)17-12-5-3-4-8-15-12/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeySEMGSFYFUQPVBL-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.56
Rot. Bonds4

About 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate

1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate (PubChem CID 54301444) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate.

Molecular Properties

Compound Name1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate
PubChem CID54301444
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate
SMILESCC(C)OC(=O)C=CC(=O)OC1CCCCO1
InChIInChI=1S/C12H18O5/c1-9(2)16-10(13)6-7-11(14)17-12-5-3-4-8-15-12/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeySEMGSFYFUQPVBL-UHFFFAOYSA-N
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate?
The IUPAC name of 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate (CID 54301444) is 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate.
What is the SMILES notation for 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate?
The canonical SMILES for 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate is CC(C)OC(=O)C=CC(=O)OC1CCCCO1.
What is the InChIKey of 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate?
The InChIKey is SEMGSFYFUQPVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(2)16-10(13)6-7-11(14)17-12-5-3-4-8-15-12/h6-7,9,12H,3-5,8H2,1-2H3.
What are the key properties of 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate?
1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxan-2-yl) 4-O-propan-2-yl but-2-enedioate is sourced from PubChem (CID 54301444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).