tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate

C23H45AlO5 — CID 158111470

IUPACtridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C(\C)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C17H32O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)15-16(2)18;2*1-3(2)4;/h15,18H,3-14H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b16-15+;;;
InChIKeyFQMIPPRBUAMWIE-MOJNZBSRSA-M
MW428.59 g/mol
LogP6.60
Rot. Bonds19

About tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate

tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate (PubChem CID 158111470) has the molecular formula C23H45AlO5 and a molecular weight of 428.59 g/mol. Its IUPAC name is tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate.

Molecular Properties

Compound Nametridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
PubChem CID158111470
Molecular FormulaC23H45AlO5
Molecular Weight428.59 g/mol
Exact Mass428.31
IUPAC Nametridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
SMILESCCCCCCCCCCCCCOC(=O)/C=C(\C)O[Al](OC(C)C)OC(C)C
InChIInChI=1S/C17H32O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)15-16(2)18;2*1-3(2)4;/h15,18H,3-14H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b16-15+;;;
InChIKeyFQMIPPRBUAMWIE-MOJNZBSRSA-M
XLogP6.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.60
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptan-2-yl (Z)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate
CID 140686290
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
decyl (Z)-3-aminobut-2-enoate
CID 86741101
CID 169432134
CID 169432134
octyl 3,3-dichloroprop-2-enoate
CID 15001319
octyl 3,3-dibromoprop-2-enoate
CID 15001320
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The IUPAC name of tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate (CID 158111470) is tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate.
What is the SMILES notation for tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The canonical SMILES for tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate is CCCCCCCCCCCCCOC(=O)/C=C(\C)O[Al](OC(C)C)OC(C)C.
What is the InChIKey of tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
The InChIKey is FQMIPPRBUAMWIE-MOJNZBSRSA-M. The full InChI is InChI=1S/C17H32O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)15-16(2)18;2*1-3(2)4;/h15,18H,3-14H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b16-15+;;;.
What are the key properties of tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate?
tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate has a molecular weight of 428.59 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (E)-3-di(propan-2-yloxy)alumanyloxybut-2-enoate is sourced from PubChem (CID 158111470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).