alumane;phenyl butanoate

C10H15AlO2 — CID 174579212

IUPACalumane;phenyl butanoate
SMILESCCCC(=O)Oc1ccccc1.[AlH3]
InChIInChI=1S/C10H12O2.Al.3H/c1-2-6-10(11)12-9-7-4-3-5-8-9;;;;/h3-5,7-8H,2,6H2,1H3;;;;
InChIKeyPVFRWLVXVWTCQQ-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.21
Rot. Bonds3

About alumane;phenyl butanoate

alumane;phenyl butanoate (PubChem CID 174579212) has the molecular formula C10H15AlO2 and a molecular weight of 194.21 g/mol. Its IUPAC name is alumane;phenyl butanoate.

Molecular Properties

Compound Namealumane;phenyl butanoate
PubChem CID174579212
Molecular FormulaC10H15AlO2
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Namealumane;phenyl butanoate
SMILESCCCC(=O)Oc1ccccc1.[AlH3]
InChIInChI=1S/C10H12O2.Al.3H/c1-2-6-10(11)12-9-7-4-3-5-8-9;;;;/h3-5,7-8H,2,6H2,1H3;;;;
InChIKeyPVFRWLVXVWTCQQ-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze alumane;phenyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
alumane;phenyl octadecanoate
CID 173442753
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
CID 172745992
CID 172745992
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of alumane;phenyl butanoate?
The IUPAC name of alumane;phenyl butanoate (CID 174579212) is alumane;phenyl butanoate.
What is the SMILES notation for alumane;phenyl butanoate?
The canonical SMILES for alumane;phenyl butanoate is CCCC(=O)Oc1ccccc1.[AlH3].
What is the InChIKey of alumane;phenyl butanoate?
The InChIKey is PVFRWLVXVWTCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.Al.3H/c1-2-6-10(11)12-9-7-4-3-5-8-9;;;;/h3-5,7-8H,2,6H2,1H3;;;;.
What are the key properties of alumane;phenyl butanoate?
alumane;phenyl butanoate has a molecular weight of 194.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;phenyl butanoate is sourced from PubChem (CID 174579212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).