CID 6328046

C36H74AlO5 — CID 6328046

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O.[Al]
InChIInChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2
InChIKeyTUPFTJDLRUXVIT-UHFFFAOYSA-N
MW613.97 g/mol
LogP11.46
Rot. Bonds32

About CID 6328046

CID 6328046 (PubChem CID 6328046) has the molecular formula C36H74AlO5 and a molecular weight of 613.97 g/mol.

Molecular Properties

Compound NameCID 6328046
PubChem CID6328046
Molecular FormulaC36H74AlO5
Molecular Weight613.97 g/mol
Exact Mass613.54
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O.[Al]
InChIInChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2
InChIKeyTUPFTJDLRUXVIT-UHFFFAOYSA-N
XLogP11.46
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.97
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6335315
CID 57480267
CID 57480267
octadecanoic acid;hydrate
CID 86588300
octadecanoic acid;titanium;trihydrate
CID 153488689
bis(octanoic acid);tellane;hydrate
CID 175440468
docosanoic acid;tetradecane
CID 157248197
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of CID 6328046?
The IUPAC name of CID 6328046 (CID 6328046) is not available.
What is the SMILES notation for CID 6328046?
The canonical SMILES for CID 6328046 is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O.[Al].
What is the InChIKey of CID 6328046?
The InChIKey is TUPFTJDLRUXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2.
What are the key properties of CID 6328046?
CID 6328046 has a molecular weight of 613.97 g/mol, XLogP of 11.46, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6328046 is sourced from PubChem (CID 6328046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).