CID 131874957

C54H102AlO9 — CID 131874957

IUPAC—
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Al]
InChIInChI=1S/3C18H34O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b3*12-9-;/t3*17-;/m111./s1
InChIKeyCWEXHQKMDCDUJU-MEOCIHEDSA-N
MW922.38 g/mol
LogP14.86
Rot. Bonds45

About CID 131874957

CID 131874957 (PubChem CID 131874957) has the molecular formula C54H102AlO9 and a molecular weight of 922.38 g/mol.

Molecular Properties

Compound NameCID 131874957
PubChem CID131874957
Molecular FormulaC54H102AlO9
Molecular Weight922.38 g/mol
Exact Mass921.73
IUPAC Name—
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Al]
InChIInChI=1S/3C18H34O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b3*12-9-;/t3*17-;/m111./s1
InChIKeyCWEXHQKMDCDUJU-MEOCIHEDSA-N
XLogP14.86
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.38
LogP ≤ 514.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 175884069
CID 175884069
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815

Frequently Asked Questions

What is the IUPAC name of CID 131874957?
The IUPAC name of CID 131874957 (CID 131874957) is not available.
What is the SMILES notation for CID 131874957?
The canonical SMILES for CID 131874957 is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Al].
What is the InChIKey of CID 131874957?
The InChIKey is CWEXHQKMDCDUJU-MEOCIHEDSA-N. The full InChI is InChI=1S/3C18H34O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/b3*12-9-;/t3*17-;/m111./s1.
What are the key properties of CID 131874957?
CID 131874957 has a molecular weight of 922.38 g/mol, XLogP of 14.86, 45 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131874957 is sourced from PubChem (CID 131874957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).