CID 169432134

C28H53AlO5- — CID 169432134

IUPAC—
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)C=C(C)O[Al-](OC(C)C)OC(C)C
InChIInChI=1S/C22H40O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2/p-1/b11-10+,21-20?;;;
InChIKeyBVMXWLRDXHZIPB-NUPOCHIUSA-M
MW496.71 g/mol
LogP8.32
Rot. Bonds23

About CID 169432134

CID 169432134 (PubChem CID 169432134) has the molecular formula C28H53AlO5- and a molecular weight of 496.71 g/mol.

Molecular Properties

Compound NameCID 169432134
PubChem CID169432134
Molecular FormulaC28H53AlO5-
Molecular Weight496.71 g/mol
Exact Mass496.37
IUPAC Name—
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)C=C(C)O[Al-](OC(C)C)OC(C)C
InChIInChI=1S/C22H40O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2/p-1/b11-10+,21-20?;;;
InChIKeyBVMXWLRDXHZIPB-NUPOCHIUSA-M
XLogP8.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
CID 169432131
CID 169432131
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
CID 158111470
octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
tetratriacontyl icos-2-enoate
CID 175935411
heptyl icos-2-enoate
CID 91580884
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
dodecyl octadec-2-enoate
CID 71338613

Frequently Asked Questions

What is the IUPAC name of CID 169432134?
The IUPAC name of CID 169432134 (CID 169432134) is not available.
What is the SMILES notation for CID 169432134?
The canonical SMILES for CID 169432134 is CCCCCCCC/C=C/CCCCCCCCOC(=O)C=C(C)O[Al-](OC(C)C)OC(C)C.
What is the InChIKey of CID 169432134?
The InChIKey is BVMXWLRDXHZIPB-NUPOCHIUSA-M. The full InChI is InChI=1S/C22H40O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2/p-1/b11-10+,21-20?;;;.
What are the key properties of CID 169432134?
CID 169432134 has a molecular weight of 496.71 g/mol, XLogP of 8.32, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169432134 is sourced from PubChem (CID 169432134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).