(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one

C20H34O4 — CID 11382183

IUPAC(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one
SMILESCCCCCCCCCC/C=C/C[C@@H]1OC(=O)C[C@H]1C1OCCO1
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-17(16-19(21)24-18)20-22-14-15-23-20/h11-12,17-18,20H,2-10,13-16H2,1H3/b12-11+/t17-,18+/m1/s1
InChIKeyLAKDVRIXTUPKDQ-HGFSOSMJSA-N
MW338.49 g/mol
LogP4.77
Rot. Bonds12

About (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one

(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one (PubChem CID 11382183) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one
PubChem CID11382183
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one
SMILESCCCCCCCCCC/C=C/C[C@@H]1OC(=O)C[C@H]1C1OCCO1
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-17(16-19(21)24-18)20-22-14-15-23-20/h11-12,17-18,20H,2-10,13-16H2,1H3/b12-11+/t17-,18+/m1/s1
InChIKeyLAKDVRIXTUPKDQ-HGFSOSMJSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one?
The IUPAC name of (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one (CID 11382183) is (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one is CCCCCCCCCC/C=C/C[C@@H]1OC(=O)C[C@H]1C1OCCO1.
What is the InChIKey of (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one?
The InChIKey is LAKDVRIXTUPKDQ-HGFSOSMJSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-17(16-19(21)24-18)20-22-14-15-23-20/h11-12,17-18,20H,2-10,13-16H2,1H3/b12-11+/t17-,18+/m1/s1.
What are the key properties of (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one?
(4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one has a molecular weight of 338.49 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(1,3-dioxolan-2-yl)-5-[(E)-tridec-2-enyl]oxolan-2-one is sourced from PubChem (CID 11382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).