CID 59905018

C23H43AlO3 — CID 59905018

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCC(=O)/C=C(\O[Al])OCC
InChIInChI=1S/C23H44O3.Al/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23(25)26-4-2;/h21,25H,3-20H2,1-2H3;/q;+1/p-1/b23-21+;
InChIKeyQPVYMDWLMOFKNM-FKWCIMQXSA-M
MW394.58 g/mol
LogP7.19
Rot. Bonds21

About CID 59905018

CID 59905018 (PubChem CID 59905018) has the molecular formula C23H43AlO3 and a molecular weight of 394.58 g/mol.

Molecular Properties

Compound NameCID 59905018
PubChem CID59905018
Molecular FormulaC23H43AlO3
Molecular Weight394.58 g/mol
Exact Mass394.30
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCC(=O)/C=C(\O[Al])OCC
InChIInChI=1S/C23H44O3.Al/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23(25)26-4-2;/h21,25H,3-20H2,1-2H3;/q;+1/p-1/b23-21+;
InChIKeyQPVYMDWLMOFKNM-FKWCIMQXSA-M
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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ethyl tetradecanoate
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pentakis(ethyl octanoate);hexane
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ethyl undecanoate
CID 12327
ethyl 3-pentyloct-2-enoate
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ethyl 9-methyl-7-oxodec-8-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 59905018?
The IUPAC name of CID 59905018 (CID 59905018) is not available.
What is the SMILES notation for CID 59905018?
The canonical SMILES for CID 59905018 is CCCCCCCCCCCCCCCCCCC(=O)/C=C(\O[Al])OCC.
What is the InChIKey of CID 59905018?
The InChIKey is QPVYMDWLMOFKNM-FKWCIMQXSA-M. The full InChI is InChI=1S/C23H44O3.Al/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23(25)26-4-2;/h21,25H,3-20H2,1-2H3;/q;+1/p-1/b23-21+;.
What are the key properties of CID 59905018?
CID 59905018 has a molecular weight of 394.58 g/mol, XLogP of 7.19, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59905018 is sourced from PubChem (CID 59905018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).