(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane

C22H42O2 — CID 134837901

IUPAC(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane
SMILESC=C[C@@H](C)[C@H]1CCCOC(CCCCCCCCCCCCC)O1
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-22-23-19-16-17-21(24-22)20(3)5-2/h5,20-22H,2,4,6-19H2,1,3H3/t20-,21-,22?/m1/s1
InChIKeyXXYJFBIXRHQOMV-JAZPPYFYSA-N
MW338.58 g/mol
LogP7.03
Rot. Bonds14

About (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane

(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane (PubChem CID 134837901) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane.

Molecular Properties

Compound Name(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane
PubChem CID134837901
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane
SMILESC=C[C@@H](C)[C@H]1CCCOC(CCCCCCCCCCCCC)O1
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-22-23-19-16-17-21(24-22)20(3)5-2/h5,20-22H,2,4,6-19H2,1,3H3/t20-,21-,22?/m1/s1
InChIKeyXXYJFBIXRHQOMV-JAZPPYFYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane?
The IUPAC name of (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane (CID 134837901) is (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane.
What is the SMILES notation for (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane?
The canonical SMILES for (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane is C=C[C@@H](C)[C@H]1CCCOC(CCCCCCCCCCCCC)O1.
What is the InChIKey of (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane?
The InChIKey is XXYJFBIXRHQOMV-JAZPPYFYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-18-22-23-19-16-17-21(24-22)20(3)5-2/h5,20-22H,2,4,6-19H2,1,3H3/t20-,21-,22?/m1/s1.
What are the key properties of (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane?
(4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane has a molecular weight of 338.58 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2R)-but-3-en-2-yl]-2-tridecyl-1,3-dioxepane is sourced from PubChem (CID 134837901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).