7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid

C20H34O4 — CID 140568678

IUPAC7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid
SMILESCCCCCCC=C[C@H]1OCCC[C@@H]1CC=CCCCC(=O)OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-10-15-19-18(14-12-17-23-19)13-9-7-8-11-16-20(21)24-22/h7,9-10,15,18-19,22H,2-6,8,11-14,16-17H2,1H3/t18-,19+/m0/s1
InChIKeyCYPVXJLWNXULSZ-RBUKOAKNSA-N
MW338.49 g/mol
LogP5.44
Rot. Bonds12

About 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid

7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid (PubChem CID 140568678) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid.

Molecular Properties

Compound Name7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid
PubChem CID140568678
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid
SMILESCCCCCCC=C[C@H]1OCCC[C@@H]1CC=CCCCC(=O)OO
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-10-15-19-18(14-12-17-23-19)13-9-7-8-11-16-20(21)24-22/h7,9-10,15,18-19,22H,2-6,8,11-14,16-17H2,1H3/t18-,19+/m0/s1
InChIKeyCYPVXJLWNXULSZ-RBUKOAKNSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid?
The IUPAC name of 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid (CID 140568678) is 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid.
What is the SMILES notation for 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid?
The canonical SMILES for 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid is CCCCCCC=C[C@H]1OCCC[C@@H]1CC=CCCCC(=O)OO.
What is the InChIKey of 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid?
The InChIKey is CYPVXJLWNXULSZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-10-15-19-18(14-12-17-23-19)13-9-7-8-11-16-20(21)24-22/h7,9-10,15,18-19,22H,2-6,8,11-14,16-17H2,1H3/t18-,19+/m0/s1.
What are the key properties of 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid?
7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid has a molecular weight of 338.49 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R)-2-oct-1-enyloxan-3-yl]hept-5-eneperoxoic acid is sourced from PubChem (CID 140568678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).