CID 71432168

C54H105AlO9-3 — CID 71432168

IUPAC—
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al]
InChIInChI=1S/3C18H36O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*17,19H,2-16H2,1H3,(H,20,21);/p-3
InChIKeyHOKMUTOTNRLTEY-UHFFFAOYSA-K
MW925.41 g/mol
LogP11.52
Rot. Bonds48

About CID 71432168

CID 71432168 (PubChem CID 71432168) has the molecular formula C54H105AlO9-3 and a molecular weight of 925.41 g/mol.

Molecular Properties

Compound NameCID 71432168
PubChem CID71432168
Molecular FormulaC54H105AlO9-3
Molecular Weight925.41 g/mol
Exact Mass924.76
IUPAC Name—
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al]
InChIInChI=1S/3C18H36O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*17,19H,2-16H2,1H3,(H,20,21);/p-3
InChIKeyHOKMUTOTNRLTEY-UHFFFAOYSA-K
XLogP11.52
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.41
LogP ≤ 511.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

aluminum 12-hydroxyoctadecanoate
CID 21119248
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
5-hydroxyoctadecanoate
CID 126456525
8-hydroxydodecanoate
CID 155802527
potassium 5-hydroxyhexadecanoate
CID 171774657
potassium 15-hydroxyoctadecanoate
CID 101326197
sodium 15-hydroxyoctadecanoate
CID 101326210
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
CID 57357175
CID 57357175
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
CID 173418360
CID 173418360
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102

Frequently Asked Questions

What is the IUPAC name of CID 71432168?
The IUPAC name of CID 71432168 (CID 71432168) is not available.
What is the SMILES notation for CID 71432168?
The canonical SMILES for CID 71432168 is CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al].
What is the InChIKey of CID 71432168?
The InChIKey is HOKMUTOTNRLTEY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H36O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*17,19H,2-16H2,1H3,(H,20,21);/p-3.
What are the key properties of CID 71432168?
CID 71432168 has a molecular weight of 925.41 g/mol, XLogP of 11.52, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71432168 is sourced from PubChem (CID 71432168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).