(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate

C15H20O5 — CID 58689526

IUPAC(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
SMILESC=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)CC
InChIInChI=1S/C15H20O5/c1-5-9-15(12(3)16,13(17)6-2)10-7-8-11-20-14(18)19-4/h5H,1,6,9-11H2,2-4H3
InChIKeyFVWKPUIJAUOTAA-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.29
Rot. Bonds7

About (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate

(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate (PubChem CID 58689526) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate.

Molecular Properties

Compound Name(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
PubChem CID58689526
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate
SMILESC=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)CC
InChIInChI=1S/C15H20O5/c1-5-9-15(12(3)16,13(17)6-2)10-7-8-11-20-14(18)19-4/h5H,1,6,9-11H2,2-4H3
InChIKeyFVWKPUIJAUOTAA-UHFFFAOYSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate?
The IUPAC name of (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate (CID 58689526) is (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate.
What is the SMILES notation for (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate?
The canonical SMILES for (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate is C=CCC(CC#CCOC(=O)OC)(C(C)=O)C(=O)CC.
What is the InChIKey of (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate?
The InChIKey is FVWKPUIJAUOTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-9-15(12(3)16,13(17)6-2)10-7-8-11-20-14(18)19-4/h5H,1,6,9-11H2,2-4H3.
What are the key properties of (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate?
(5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate has a molecular weight of 280.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-5-propanoyloct-7-en-2-ynyl) methyl carbonate is sourced from PubChem (CID 58689526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).