alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione

C17H31AlO4 — CID 160754706

IUPACalumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione
SMILESCCCCCCCCCC(=O)CC(=O)C[C@H]1CCOC1=O.[AlH3]
InChIInChI=1S/C17H28O4.Al.3H/c1-2-3-4-5-6-7-8-9-15(18)13-16(19)12-14-10-11-21-17(14)20;;;;/h14H,2-13H2,1H3;;;;/t14-;;;;/m1..../s1
InChIKeyRXGWXZUCGADHJY-WGVOJFRMSA-N
MW326.41 g/mol
LogP2.42
Rot. Bonds12

About alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione

alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione (PubChem CID 160754706) has the molecular formula C17H31AlO4 and a molecular weight of 326.41 g/mol. Its IUPAC name is alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione.

Molecular Properties

Compound Namealumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione
PubChem CID160754706
Molecular FormulaC17H31AlO4
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Namealumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione
SMILESCCCCCCCCCC(=O)CC(=O)C[C@H]1CCOC1=O.[AlH3]
InChIInChI=1S/C17H28O4.Al.3H/c1-2-3-4-5-6-7-8-9-15(18)13-16(19)12-14-10-11-21-17(14)20;;;;/h14H,2-13H2,1H3;;;;/t14-;;;;/m1..../s1
InChIKeyRXGWXZUCGADHJY-WGVOJFRMSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione?
The IUPAC name of alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione (CID 160754706) is alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione.
What is the SMILES notation for alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione?
The canonical SMILES for alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione is CCCCCCCCCC(=O)CC(=O)C[C@H]1CCOC1=O.[AlH3].
What is the InChIKey of alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione?
The InChIKey is RXGWXZUCGADHJY-WGVOJFRMSA-N. The full InChI is InChI=1S/C17H28O4.Al.3H/c1-2-3-4-5-6-7-8-9-15(18)13-16(19)12-14-10-11-21-17(14)20;;;;/h14H,2-13H2,1H3;;;;/t14-;;;;/m1..../s1.
What are the key properties of alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione?
alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione has a molecular weight of 326.41 g/mol, XLogP of 2.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;1-[(3R)-2-oxooxolan-3-yl]tridecane-2,4-dione is sourced from PubChem (CID 160754706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).