di(undec-2-enoyloxy)alumanyl undec-2-enoate

C33H57AlO6 — CID 139974611

IUPACdi(undec-2-enoyloxy)alumanyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)O[Al](OC(=O)C=CCCCCCCCC)OC(=O)C=CCCCCCCCC
InChIInChI=1S/3C11H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11(12)13;/h3*9-10H,2-8H2,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyFDPPSTYNBWOPJD-UHFFFAOYSA-K
MW576.80 g/mol
LogP9.52
Rot. Bonds27

About di(undec-2-enoyloxy)alumanyl undec-2-enoate

di(undec-2-enoyloxy)alumanyl undec-2-enoate (PubChem CID 139974611) has the molecular formula C33H57AlO6 and a molecular weight of 576.80 g/mol. Its IUPAC name is di(undec-2-enoyloxy)alumanyl undec-2-enoate.

Molecular Properties

Compound Namedi(undec-2-enoyloxy)alumanyl undec-2-enoate
PubChem CID139974611
Molecular FormulaC33H57AlO6
Molecular Weight576.80 g/mol
Exact Mass576.40
IUPAC Namedi(undec-2-enoyloxy)alumanyl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)O[Al](OC(=O)C=CCCCCCCCC)OC(=O)C=CCCCCCCCC
InChIInChI=1S/3C11H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11(12)13;/h3*9-10H,2-8H2,1H3,(H,12,13);/q;;;+3/p-3
InChIKeyFDPPSTYNBWOPJD-UHFFFAOYSA-K
XLogP9.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoyl undec-2-enoate
CID 54428963
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
icos-1-enyl docos-2-enoate
CID 54494040
octadec-1-enyl icos-2-enoate
CID 53437848
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate
CID 170848581

Frequently Asked Questions

What is the IUPAC name of di(undec-2-enoyloxy)alumanyl undec-2-enoate?
The IUPAC name of di(undec-2-enoyloxy)alumanyl undec-2-enoate (CID 139974611) is di(undec-2-enoyloxy)alumanyl undec-2-enoate.
What is the SMILES notation for di(undec-2-enoyloxy)alumanyl undec-2-enoate?
The canonical SMILES for di(undec-2-enoyloxy)alumanyl undec-2-enoate is CCCCCCCCC=CC(=O)O[Al](OC(=O)C=CCCCCCCCC)OC(=O)C=CCCCCCCCC.
What is the InChIKey of di(undec-2-enoyloxy)alumanyl undec-2-enoate?
The InChIKey is FDPPSTYNBWOPJD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C11H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11(12)13;/h3*9-10H,2-8H2,1H3,(H,12,13);/q;;;+3/p-3.
What are the key properties of di(undec-2-enoyloxy)alumanyl undec-2-enoate?
di(undec-2-enoyloxy)alumanyl undec-2-enoate has a molecular weight of 576.80 g/mol, XLogP of 9.52, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(undec-2-enoyloxy)alumanyl undec-2-enoate is sourced from PubChem (CID 139974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).