3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone

C16H22O7 — CID 139778450

IUPAC3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCCCCC/C=C/C1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C16H22O7/c1-2-3-4-5-6-7-10-16(21)11-14(19)22-12(17)8-9-13(18)23-15(16)20/h7,10,21H,2-6,8-9,11H2,1H3/b10-7+
InChIKeyURQRMEKMLVERLR-JXMROGBWSA-N
MW326.35 g/mol
LogP1.57
Rot. Bonds6

About 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone

3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone (PubChem CID 139778450) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone.

Molecular Properties

Compound Name3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
PubChem CID139778450
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
SMILESCCCCCC/C=C/C1(O)CC(=O)OC(=O)CCC(=O)OC1=O
InChIInChI=1S/C16H22O7/c1-2-3-4-5-6-7-10-16(21)11-14(19)22-12(17)8-9-13(18)23-15(16)20/h7,10,21H,2-6,8-9,11H2,1H3/b10-7+
InChIKeyURQRMEKMLVERLR-JXMROGBWSA-N
XLogP1.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone?
The IUPAC name of 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone (CID 139778450) is 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone.
What is the SMILES notation for 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone?
The canonical SMILES for 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone is CCCCCC/C=C/C1(O)CC(=O)OC(=O)CCC(=O)OC1=O.
What is the InChIKey of 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone?
The InChIKey is URQRMEKMLVERLR-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22O7/c1-2-3-4-5-6-7-10-16(21)11-14(19)22-12(17)8-9-13(18)23-15(16)20/h7,10,21H,2-6,8-9,11H2,1H3/b10-7+.
What are the key properties of 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone?
3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone has a molecular weight of 326.35 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone is sourced from PubChem (CID 139778450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).