alumane;hexadec-2-enoic acid

C16H33AlO2 — CID 174818671

IUPACalumane;hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=CC(=O)O.[AlH3]
InChIInChI=1S/C16H30O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h14-15H,2-13H2,1H3,(H,17,18);;;;
InChIKeyFGAXVKCOBRZPPZ-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.14
Rot. Bonds13

About alumane;hexadec-2-enoic acid

alumane;hexadec-2-enoic acid (PubChem CID 174818671) has the molecular formula C16H33AlO2 and a molecular weight of 284.42 g/mol. Its IUPAC name is alumane;hexadec-2-enoic acid.

Molecular Properties

Compound Namealumane;hexadec-2-enoic acid
PubChem CID174818671
Molecular FormulaC16H33AlO2
Molecular Weight284.42 g/mol
Exact Mass284.23
IUPAC Namealumane;hexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=CC(=O)O.[AlH3]
InChIInChI=1S/C16H30O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h14-15H,2-13H2,1H3,(H,17,18);;;;
InChIKeyFGAXVKCOBRZPPZ-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze alumane;hexadec-2-enoic acid 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

undec-2-enoic acid
CID 519180
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417
octadeca-2,11,13-trienoic acid
CID 173322272
CID 158204021
CID 158204021
10-methylheptadec-2-enoic acid
CID 176885853

Frequently Asked Questions

What is the IUPAC name of alumane;hexadec-2-enoic acid?
The IUPAC name of alumane;hexadec-2-enoic acid (CID 174818671) is alumane;hexadec-2-enoic acid.
What is the SMILES notation for alumane;hexadec-2-enoic acid?
The canonical SMILES for alumane;hexadec-2-enoic acid is CCCCCCCCCCCCCC=CC(=O)O.[AlH3].
What is the InChIKey of alumane;hexadec-2-enoic acid?
The InChIKey is FGAXVKCOBRZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.Al.3H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;;;;/h14-15H,2-13H2,1H3,(H,17,18);;;;.
What are the key properties of alumane;hexadec-2-enoic acid?
alumane;hexadec-2-enoic acid has a molecular weight of 284.42 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;hexadec-2-enoic acid is sourced from PubChem (CID 174818671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).