pentakis(ethyl octanoate);hexane

C56H114O10 — CID 173194775

IUPACpentakis(ethyl octanoate);hexane
SMILESCCCCCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC
InChIInChI=1S/5C10H20O2.C6H14/c5*1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-4-2/h5*3-9H2,1-2H3;3-6H2,1-2H3
InChIKeyUSPSDWXJUYTJQT-UHFFFAOYSA-N
MW947.52 g/mol
LogP17.14
Rot. Bonds38

About pentakis(ethyl octanoate);hexane

pentakis(ethyl octanoate);hexane (PubChem CID 173194775) has the molecular formula C56H114O10 and a molecular weight of 947.52 g/mol. Its IUPAC name is pentakis(ethyl octanoate);hexane.

Molecular Properties

Compound Namepentakis(ethyl octanoate);hexane
PubChem CID173194775
Molecular FormulaC56H114O10
Molecular Weight947.52 g/mol
Exact Mass946.84
IUPAC Namepentakis(ethyl octanoate);hexane
SMILESCCCCCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC
InChIInChI=1S/5C10H20O2.C6H14/c5*1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-4-2/h5*3-9H2,1-2H3;3-6H2,1-2H3
InChIKeyUSPSDWXJUYTJQT-UHFFFAOYSA-N
XLogP17.14
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.52
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pentakis(ethyl octanoate);hexane 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

ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;rhodium
CID 87383837

Frequently Asked Questions

What is the IUPAC name of pentakis(ethyl octanoate);hexane?
The IUPAC name of pentakis(ethyl octanoate);hexane (CID 173194775) is pentakis(ethyl octanoate);hexane.
What is the SMILES notation for pentakis(ethyl octanoate);hexane?
The canonical SMILES for pentakis(ethyl octanoate);hexane is CCCCCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.CCCCCCCC(=O)OCC.
What is the InChIKey of pentakis(ethyl octanoate);hexane?
The InChIKey is USPSDWXJUYTJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H20O2.C6H14/c5*1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-4-2/h5*3-9H2,1-2H3;3-6H2,1-2H3.
What are the key properties of pentakis(ethyl octanoate);hexane?
pentakis(ethyl octanoate);hexane has a molecular weight of 947.52 g/mol, XLogP of 17.14, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(ethyl octanoate);hexane is sourced from PubChem (CID 173194775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).