[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate

C16H14O5 — CID 5283268

IUPAC[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/C1OC1C1OC1C#CC#CC#CCO
InChIInChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+
InChIKeyCVFDUGAXSFOYQC-VQHVLOKHSA-N
MW286.28 g/mol
LogP-0.36
Rot. Bonds4

About [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate

[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (PubChem CID 5283268) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
PubChem CID5283268
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
SMILESCC(=O)OC/C=C/C1OC1C1OC1C#CC#CC#CCO
InChIInChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+
InChIKeyCVFDUGAXSFOYQC-VQHVLOKHSA-N
XLogP-0.36
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate (CID 5283268) is [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is CC(=O)OC/C=C/C1OC1C1OC1C#CC#CC#CCO.
What is the InChIKey of [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
The InChIKey is CVFDUGAXSFOYQC-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H14O5/c1-12(18)19-11-7-9-14-16(21-14)15-13(20-15)8-5-3-2-4-6-10-17/h7,9,13-17H,10-11H2,1H3/b9-7+.
What are the key properties of [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate?
[(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate has a molecular weight of 286.28 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[3-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 5283268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).