(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione

C22H38O3 — CID 98045012

IUPAC(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+/t20-/m1/s1
InChIKeyKAYAKFYASWYOEB-CECJQHFESA-N
MW350.54 g/mol
LogP6.50
Rot. Bonds16

About (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione

(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione (PubChem CID 98045012) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
PubChem CID98045012
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+/t20-/m1/s1
InChIKeyKAYAKFYASWYOEB-CECJQHFESA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.50
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

3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
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
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
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-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
The IUPAC name of (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione (CID 98045012) is (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione.
What is the SMILES notation for (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
The canonical SMILES for (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione is CCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O.
What is the InChIKey of (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
The InChIKey is KAYAKFYASWYOEB-CECJQHFESA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h17-18,20H,2-16,19H2,1H3/b18-17+/t20-/m1/s1.
What are the key properties of (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione?
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione has a molecular weight of 350.54 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione is sourced from PubChem (CID 98045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).