alumane;hexyl octanoate

C14H31AlO2 — CID 174689028

IUPACalumane;hexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCC.[AlH3]
InChIInChI=1S/C14H28O2.Al.3H/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2;;;;/h3-13H2,1-2H3;;;;
InChIKeyDJZVODBBOKHNQK-UHFFFAOYSA-N
MW258.38 g/mol
LogP3.29
Rot. Bonds11

About alumane;hexyl octanoate

alumane;hexyl octanoate (PubChem CID 174689028) has the molecular formula C14H31AlO2 and a molecular weight of 258.38 g/mol. Its IUPAC name is alumane;hexyl octanoate.

Molecular Properties

Compound Namealumane;hexyl octanoate
PubChem CID174689028
Molecular FormulaC14H31AlO2
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Namealumane;hexyl octanoate
SMILESCCCCCCCC(=O)OCCCCCC.[AlH3]
InChIInChI=1S/C14H28O2.Al.3H/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2;;;;/h3-13H2,1-2H3;;;;
InChIKeyDJZVODBBOKHNQK-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of alumane;hexyl octanoate?
The IUPAC name of alumane;hexyl octanoate (CID 174689028) is alumane;hexyl octanoate.
What is the SMILES notation for alumane;hexyl octanoate?
The canonical SMILES for alumane;hexyl octanoate is CCCCCCCC(=O)OCCCCCC.[AlH3].
What is the InChIKey of alumane;hexyl octanoate?
The InChIKey is DJZVODBBOKHNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.Al.3H/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2;;;;/h3-13H2,1-2H3;;;;.
What are the key properties of alumane;hexyl octanoate?
alumane;hexyl octanoate has a molecular weight of 258.38 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;hexyl octanoate is sourced from PubChem (CID 174689028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).