acetyl acetate;3-oct-1-enyloxolane-2,5-dione

C16H24O6 — CID 173015921

IUPACacetyl acetate;3-oct-1-enyloxolane-2,5-dione
SMILESCC(=O)OC(C)=O.CCCCCCC=CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3.C4H6O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-3(5)7-4(2)6/h7-8,10H,2-6,9H2,1H3;1-2H3
InChIKeyBDYQEWINRNOYEU-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.70
Rot. Bonds6

About acetyl acetate;3-oct-1-enyloxolane-2,5-dione

acetyl acetate;3-oct-1-enyloxolane-2,5-dione (PubChem CID 173015921) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is acetyl acetate;3-oct-1-enyloxolane-2,5-dione.

Molecular Properties

Compound Nameacetyl acetate;3-oct-1-enyloxolane-2,5-dione
PubChem CID173015921
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameacetyl acetate;3-oct-1-enyloxolane-2,5-dione
SMILESCC(=O)OC(C)=O.CCCCCCC=CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3.C4H6O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-3(5)7-4(2)6/h7-8,10H,2-6,9H2,1H3;1-2H3
InChIKeyBDYQEWINRNOYEU-UHFFFAOYSA-N
XLogP2.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione
CID 88583006
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3-oct-1-enyloxolane-2,5-dione?
The IUPAC name of acetyl acetate;3-oct-1-enyloxolane-2,5-dione (CID 173015921) is acetyl acetate;3-oct-1-enyloxolane-2,5-dione.
What is the SMILES notation for acetyl acetate;3-oct-1-enyloxolane-2,5-dione?
The canonical SMILES for acetyl acetate;3-oct-1-enyloxolane-2,5-dione is CC(=O)OC(C)=O.CCCCCCC=CC1CC(=O)OC1=O.
What is the InChIKey of acetyl acetate;3-oct-1-enyloxolane-2,5-dione?
The InChIKey is BDYQEWINRNOYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C4H6O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;1-3(5)7-4(2)6/h7-8,10H,2-6,9H2,1H3;1-2H3.
What are the key properties of acetyl acetate;3-oct-1-enyloxolane-2,5-dione?
acetyl acetate;3-oct-1-enyloxolane-2,5-dione has a molecular weight of 312.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3-oct-1-enyloxolane-2,5-dione is sourced from PubChem (CID 173015921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).