(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione

C13H16O3 — CID 89000561

IUPAC(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione
SMILESC=C[C@@H](C/C=C/C=C/C)[C@@H]1CC(=O)OC1=O
InChIInChI=1S/C13H16O3/c1-3-5-6-7-8-10(4-2)11-9-12(14)16-13(11)15/h3-7,10-11H,2,8-9H2,1H3/b5-3+,7-6+/t10-,11-/m0/s1
InChIKeyPDQTULDYKNKLKV-QOVQCBKPSA-N
MW220.27 g/mol
LogP2.40
Rot. Bonds5

About (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione

(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione (PubChem CID 89000561) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione
PubChem CID89000561
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione
SMILESC=C[C@@H](C/C=C/C=C/C)[C@@H]1CC(=O)OC1=O
InChIInChI=1S/C13H16O3/c1-3-5-6-7-8-10(4-2)11-9-12(14)16-13(11)15/h3-7,10-11H,2,8-9H2,1H3/b5-3+,7-6+/t10-,11-/m0/s1
InChIKeyPDQTULDYKNKLKV-QOVQCBKPSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.40
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione?
The IUPAC name of (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione (CID 89000561) is (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione.
What is the SMILES notation for (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione?
The canonical SMILES for (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione is C=C[C@@H](C/C=C/C=C/C)[C@@H]1CC(=O)OC1=O.
What is the InChIKey of (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione?
The InChIKey is PDQTULDYKNKLKV-QOVQCBKPSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-5-6-7-8-10(4-2)11-9-12(14)16-13(11)15/h3-7,10-11H,2,8-9H2,1H3/b5-3+,7-6+/t10-,11-/m0/s1.
What are the key properties of (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione?
(3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione has a molecular weight of 220.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R,5E,7E)-nona-1,5,7-trien-3-yl]oxolane-2,5-dione is sourced from PubChem (CID 89000561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).