6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate

C42H69AlO12 — CID 141289628

IUPAC6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate
SMILESCCCCCCC=COC(=O)CCCCC(=O)O[Al](OC(=O)CCCCC(=O)OC=CCCCCCC)OC(=O)CCCCC(=O)OC=CCCCCCC
InChIInChI=1S/3C14H24O4.Al/c3*1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;/h3*9,12H,2-8,10-11H2,1H3,(H,15,16);/q;;;+3/p-3
InChIKeyDXRHMUKBXVANGT-UHFFFAOYSA-K
MW792.98 g/mol
LogP10.36
Rot. Bonds36

About 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate

6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate (PubChem CID 141289628) has the molecular formula C42H69AlO12 and a molecular weight of 792.98 g/mol. Its IUPAC name is 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate.

Molecular Properties

Compound Name6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate
PubChem CID141289628
Molecular FormulaC42H69AlO12
Molecular Weight792.98 g/mol
Exact Mass792.46
IUPAC Name6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate
SMILESCCCCCCC=COC(=O)CCCCC(=O)O[Al](OC(=O)CCCCC(=O)OC=CCCCCCC)OC(=O)CCCCC(=O)OC=CCCCCCC
InChIInChI=1S/3C14H24O4.Al/c3*1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;/h3*9,12H,2-8,10-11H2,1H3,(H,15,16);/q;;;+3/p-3
InChIKeyDXRHMUKBXVANGT-UHFFFAOYSA-K
XLogP10.36
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate?
The IUPAC name of 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate (CID 141289628) is 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate.
What is the SMILES notation for 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate?
The canonical SMILES for 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate is CCCCCCC=COC(=O)CCCCC(=O)O[Al](OC(=O)CCCCC(=O)OC=CCCCCCC)OC(=O)CCCCC(=O)OC=CCCCCCC.
What is the InChIKey of 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate?
The InChIKey is DXRHMUKBXVANGT-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H24O4.Al/c3*1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16;/h3*9,12H,2-8,10-11H2,1H3,(H,15,16);/q;;;+3/p-3.
What are the key properties of 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate?
6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate has a molecular weight of 792.98 g/mol, XLogP of 10.36, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-bis[(6-oct-1-enoxy-6-oxohexanoyl)oxy]alumanyl 1-O-oct-1-enyl hexanedioate is sourced from PubChem (CID 141289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).