CID 173072980

C4H9AlO2 — CID 173072980

IUPAC—
SMILESCCCCOO[Al]
InChIInChI=1S/C4H10O2.Al/c1-2-3-4-6-5;/h5H,2-4H2,1H3;/q;+1/p-1
InChIKeyVJGQOMJUMBKQNH-UHFFFAOYSA-M
MW116.10 g/mol
LogP0.82
Rot. Bonds4

About CID 173072980

CID 173072980 (PubChem CID 173072980) has the molecular formula C4H9AlO2 and a molecular weight of 116.10 g/mol.

Molecular Properties

Compound NameCID 173072980
PubChem CID173072980
Molecular FormulaC4H9AlO2
Molecular Weight116.10 g/mol
Exact Mass116.04
IUPAC Name—
SMILESCCCCOO[Al]
InChIInChI=1S/C4H10O2.Al/c1-2-3-4-6-5;/h5H,2-4H2,1H3;/q;+1/p-1
InChIKeyVJGQOMJUMBKQNH-UHFFFAOYSA-M
XLogP0.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.10
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butylperoxybutane
CID 159275797
1-butylperoxybutane;hydrate
CID 158567350
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxybutane;cyclooctane
CID 140991302
1-octylperoxynonane
CID 151564626
1-pentylperoxypentane;sulfane
CID 174916685
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
1-(3-ethoxypropylperoxy)butane
CID 154387522
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
tributoxy phosphate
CID 18706120

Frequently Asked Questions

What is the IUPAC name of CID 173072980?
The IUPAC name of CID 173072980 (CID 173072980) is not available.
What is the SMILES notation for CID 173072980?
The canonical SMILES for CID 173072980 is CCCCOO[Al].
What is the InChIKey of CID 173072980?
The InChIKey is VJGQOMJUMBKQNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O2.Al/c1-2-3-4-6-5;/h5H,2-4H2,1H3;/q;+1/p-1.
What are the key properties of CID 173072980?
CID 173072980 has a molecular weight of 116.10 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173072980 is sourced from PubChem (CID 173072980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).