alumane;phenyl octadecanoate

C24H43AlO2 — CID 173442753

IUPACalumane;phenyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.[AlH3]
InChIInChI=1S/C24H40O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23;;;;/h16-18,20-21H,2-15,19,22H2,1H3;;;;
InChIKeyVFHLZVBMPHARQA-UHFFFAOYSA-N
MW390.59 g/mol
LogP6.67
Rot. Bonds17

About alumane;phenyl octadecanoate

alumane;phenyl octadecanoate (PubChem CID 173442753) has the molecular formula C24H43AlO2 and a molecular weight of 390.59 g/mol. Its IUPAC name is alumane;phenyl octadecanoate.

Molecular Properties

Compound Namealumane;phenyl octadecanoate
PubChem CID173442753
Molecular FormulaC24H43AlO2
Molecular Weight390.59 g/mol
Exact Mass390.31
IUPAC Namealumane;phenyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.[AlH3]
InChIInChI=1S/C24H40O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23;;;;/h16-18,20-21H,2-15,19,22H2,1H3;;;;
InChIKeyVFHLZVBMPHARQA-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
mercury;phenyl octadecanoate
CID 158061503
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
phenyl 5-methyliminooctadecanoate
CID 139895338
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
phenyl 5-ethyliminooctadecanoate
CID 139895366

Frequently Asked Questions

What is the IUPAC name of alumane;phenyl octadecanoate?
The IUPAC name of alumane;phenyl octadecanoate (CID 173442753) is alumane;phenyl octadecanoate.
What is the SMILES notation for alumane;phenyl octadecanoate?
The canonical SMILES for alumane;phenyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.[AlH3].
What is the InChIKey of alumane;phenyl octadecanoate?
The InChIKey is VFHLZVBMPHARQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23;;;;/h16-18,20-21H,2-15,19,22H2,1H3;;;;.
What are the key properties of alumane;phenyl octadecanoate?
alumane;phenyl octadecanoate has a molecular weight of 390.59 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;phenyl octadecanoate is sourced from PubChem (CID 173442753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).