CID 131878919

C54H114AlO3 — CID 131878919

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.[Al]
InChIInChI=1S/3C18H38O.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h3*19H,2-18H2,1H3;
InChIKeyCLMNTYDEJTWMHF-UHFFFAOYSA-N
MW838.48 g/mol
LogP18.34
Rot. Bonds48

About CID 131878919

CID 131878919 (PubChem CID 131878919) has the molecular formula C54H114AlO3 and a molecular weight of 838.48 g/mol.

Molecular Properties

Compound NameCID 131878919
PubChem CID131878919
Molecular FormulaC54H114AlO3
Molecular Weight838.48 g/mol
Exact Mass837.86
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.[Al]
InChIInChI=1S/3C18H38O.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h3*19H,2-18H2,1H3;
InChIKeyCLMNTYDEJTWMHF-UHFFFAOYSA-N
XLogP18.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.48
LogP ≤ 518.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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nonan-1-ol;tetradecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of CID 131878919?
The IUPAC name of CID 131878919 (CID 131878919) is not available.
What is the SMILES notation for CID 131878919?
The canonical SMILES for CID 131878919 is CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCCCO.[Al].
What is the InChIKey of CID 131878919?
The InChIKey is CLMNTYDEJTWMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H38O.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h3*19H,2-18H2,1H3;.
What are the key properties of CID 131878919?
CID 131878919 has a molecular weight of 838.48 g/mol, XLogP of 18.34, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878919 is sourced from PubChem (CID 131878919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).