CID 169432131

C71H140Al4O17 — CID 169432131

IUPAC—
SMILES[H]/[O+]=C(/C=C(C)O[Al-](OC(C)C)OC(C)C)OCCCCCCCC/C=C/CCCCCCCC.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C22H40O3.2C8H17O.3C5H8O2.6C3H7O.4Al/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*1-3-5-6-8(4-2)7-9;3*1-4(6)3-5(2)7;6*1-3(2)4;;;;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*8H,3-7H2,1-2H3;3*3,6H,1-2H3;6*3H,1-2H3;;;;/q;2*-1;;;;6*-1;4*+2/b11-10+,21-20?;;;;;;;;;;;;;;;
InChIKeyZQSPPNPTUNKQHJ-NBSOQOKWSA-N
MW1373.81 g/mol
LogP18.83
Rot. Bonds54

About CID 169432131

CID 169432131 (PubChem CID 169432131) has the molecular formula C71H140Al4O17 and a molecular weight of 1373.81 g/mol.

Molecular Properties

Compound NameCID 169432131
PubChem CID169432131
Molecular FormulaC71H140Al4O17
Molecular Weight1373.81 g/mol
Exact Mass1372.94
IUPAC Name—
SMILES[H]/[O+]=C(/C=C(C)O[Al-](OC(C)C)OC(C)C)OCCCCCCCC/C=C/CCCCCCCC.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/C22H40O3.2C8H17O.3C5H8O2.6C3H7O.4Al/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*1-3-5-6-8(4-2)7-9;3*1-4(6)3-5(2)7;6*1-3(2)4;;;;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*8H,3-7H2,1-2H3;3*3,6H,1-2H3;6*3H,1-2H3;;;;/q;2*-1;;;;6*-1;4*+2/b11-10+,21-20?;;;;;;;;;;;;;;;
InChIKeyZQSPPNPTUNKQHJ-NBSOQOKWSA-N
XLogP18.83
TPSA205.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.81
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 169432134
CID 169432134
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
2-ethylhexyl octadec-2-enoate
CID 91463457
octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
(E)-1-(2-ethylhexoxy)tetracos-1-ene
CID 166757092

Frequently Asked Questions

What is the IUPAC name of CID 169432131?
The IUPAC name of CID 169432131 (CID 169432131) is not available.
What is the SMILES notation for CID 169432131?
The canonical SMILES for CID 169432131 is [H]/[O+]=C(/C=C(C)O[Al-](OC(C)C)OC(C)C)OCCCCCCCC/C=C/CCCCCCCC.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OC(C)C)OC(C)C.[H]/[O+]=C(\C)C=C(C)O[Al-](OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of CID 169432131?
The InChIKey is ZQSPPNPTUNKQHJ-NBSOQOKWSA-N. The full InChI is InChI=1S/C22H40O3.2C8H17O.3C5H8O2.6C3H7O.4Al/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*1-3-5-6-8(4-2)7-9;3*1-4(6)3-5(2)7;6*1-3(2)4;;;;/h10-11,20,23H,3-9,12-19H2,1-2H3;2*8H,3-7H2,1-2H3;3*3,6H,1-2H3;6*3H,1-2H3;;;;/q;2*-1;;;;6*-1;4*+2/b11-10+,21-20?;;;;;;;;;;;;;;;.
What are the key properties of CID 169432131?
CID 169432131 has a molecular weight of 1373.81 g/mol, XLogP of 18.83, 54 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169432131 is sourced from PubChem (CID 169432131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).