3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione

C12H18O3 — CID 6439550

IUPAC3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione
SMILESCCC/C=C(\CC)CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-3-5-6-9(4-2)7-10-8-11(13)15-12(10)14/h6,10H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyGAWFSSQLRLBHKK-RMKNXTFCSA-N
MW210.27 g/mol
LogP2.60
Rot. Bonds5

About 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione

3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione (PubChem CID 6439550) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione
PubChem CID6439550
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione
SMILESCCC/C=C(\CC)CC1CC(=O)OC1=O
InChIInChI=1S/C12H18O3/c1-3-5-6-9(4-2)7-10-8-11(13)15-12(10)14/h6,10H,3-5,7-8H2,1-2H3/b9-6+
InChIKeyGAWFSSQLRLBHKK-RMKNXTFCSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-4-methyl decenoic acid gamma lactone, (7Z)-
CID 11332852
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
2-Octenylsuccinic anhydride, (2E)-
CID 5362689
2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
2-Octenylsuccinic anhydride
CID 534543
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
2(3H)-Furanone, 5-(3-hexenyl)dihydro-5-methyl-, (E)-
CID 6436439
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Orin lactone
CID 9942315
Trans-eldanolide
CID 11008321
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione (CID 6439550) is 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione is CCC/C=C(\CC)CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione?
The InChIKey is GAWFSSQLRLBHKK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-6-9(4-2)7-10-8-11(13)15-12(10)14/h6,10H,3-5,7-8H2,1-2H3/b9-6+.
What are the key properties of 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione?
3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-ethylhex-2-enyl]oxolane-2,5-dione is sourced from PubChem (CID 6439550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).