3,3-bis(oct-1-enyl)oxolane-2,5-dione

C20H32O3 — CID 141166375

IUPAC3,3-bis(oct-1-enyl)oxolane-2,5-dione
SMILESCCCCCCC=CC1(C=CCCCCCC)CC(=O)OC1=O
InChIInChI=1S/C20H32O3/c1-3-5-7-9-11-13-15-20(17-18(21)23-19(20)22)16-14-12-10-8-6-4-2/h13-16H,3-12,17H2,1-2H3
InChIKeyRJYMMZXCELBJHE-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.50
Rot. Bonds12

About 3,3-bis(oct-1-enyl)oxolane-2,5-dione

3,3-bis(oct-1-enyl)oxolane-2,5-dione (PubChem CID 141166375) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3,3-bis(oct-1-enyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3,3-bis(oct-1-enyl)oxolane-2,5-dione
PubChem CID141166375
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3,3-bis(oct-1-enyl)oxolane-2,5-dione
SMILESCCCCCCC=CC1(C=CCCCCCC)CC(=O)OC1=O
InChIInChI=1S/C20H32O3/c1-3-5-7-9-11-13-15-20(17-18(21)23-19(20)22)16-14-12-10-8-6-4-2/h13-16H,3-12,17H2,1-2H3
InChIKeyRJYMMZXCELBJHE-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-Octenyl succinic anhydride
CID 5362721
2,5-Furandione, dihydro-3-(octadecen-1-yl)-
CID 5354626
Dodecenylsuccinic anhydride
CID 6433892
3-(1-Dodecen-1-yl)dihydro-2,5-furandione
CID 32933
Nonenylsuccinic anhydride
CID 5354806
2,5-Furandione, 3-(hexadecen-1-yl)dihydro-
CID 5354625
2,5-Furandione, dihydro-3-(2-octadecen-1-yl)-
CID 5363103
3-(Hexadec-1-en-1-yl)oxolane-2,5-dione
CID 160216
3,3,4-Tris(2-methylprop-1-en-1-yl)oxolane-2,5-dione
CID 115481
Dihydro-3-(tetradecenyl)furan-2,5-dione
CID 6043265
3-Octenylsuccinic anhydride
CID 24442
Dihydro-3-(1-octadecen-1-yl)-2,5-furandione
CID 225771

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(oct-1-enyl)oxolane-2,5-dione?
The IUPAC name of 3,3-bis(oct-1-enyl)oxolane-2,5-dione (CID 141166375) is 3,3-bis(oct-1-enyl)oxolane-2,5-dione.
What is the SMILES notation for 3,3-bis(oct-1-enyl)oxolane-2,5-dione?
The canonical SMILES for 3,3-bis(oct-1-enyl)oxolane-2,5-dione is CCCCCCC=CC1(C=CCCCCCC)CC(=O)OC1=O.
What is the InChIKey of 3,3-bis(oct-1-enyl)oxolane-2,5-dione?
The InChIKey is RJYMMZXCELBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-7-9-11-13-15-20(17-18(21)23-19(20)22)16-14-12-10-8-6-4-2/h13-16H,3-12,17H2,1-2H3.
What are the key properties of 3,3-bis(oct-1-enyl)oxolane-2,5-dione?
3,3-bis(oct-1-enyl)oxolane-2,5-dione has a molecular weight of 320.47 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(oct-1-enyl)oxolane-2,5-dione is sourced from PubChem (CID 141166375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).