ethyl acetate;tris(2-methylpentane)

C22H50O2 — CID 173095703

IUPACethyl acetate;tris(2-methylpentane)
SMILESCCCC(C)C.CCCC(C)C.CCCC(C)C.CCOC(C)=O
InChIInChI=1S/3C6H14.C4H8O2/c3*1-4-5-6(2)3;1-3-6-4(2)5/h3*6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyLPDBESHFMSCMFO-UHFFFAOYSA-N
MW346.64 g/mol
LogP7.90
Rot. Bonds7

About ethyl acetate;tris(2-methylpentane)

ethyl acetate;tris(2-methylpentane) (PubChem CID 173095703) has the molecular formula C22H50O2 and a molecular weight of 346.64 g/mol. Its IUPAC name is ethyl acetate;tris(2-methylpentane).

Molecular Properties

Compound Nameethyl acetate;tris(2-methylpentane)
PubChem CID173095703
Molecular FormulaC22H50O2
Molecular Weight346.64 g/mol
Exact Mass346.38
IUPAC Nameethyl acetate;tris(2-methylpentane)
SMILESCCCC(C)C.CCCC(C)C.CCCC(C)C.CCOC(C)=O
InChIInChI=1S/3C6H14.C4H8O2/c3*1-4-5-6(2)3;1-3-6-4(2)5/h3*6H,4-5H2,1-3H3;3H2,1-2H3
InChIKeyLPDBESHFMSCMFO-UHFFFAOYSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl acetate;tris(2-methylpentane) 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 acetate;bis(propan-2-ol)
CID 87186921
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
ethyl acetate;propan-2-ol;hydrate
CID 22041847
bis(butan-2-ol);ethyl acetate
CID 139558654
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;tris(2-methylpentane)?
The IUPAC name of ethyl acetate;tris(2-methylpentane) (CID 173095703) is ethyl acetate;tris(2-methylpentane).
What is the SMILES notation for ethyl acetate;tris(2-methylpentane)?
The canonical SMILES for ethyl acetate;tris(2-methylpentane) is CCCC(C)C.CCCC(C)C.CCCC(C)C.CCOC(C)=O.
What is the InChIKey of ethyl acetate;tris(2-methylpentane)?
The InChIKey is LPDBESHFMSCMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H14.C4H8O2/c3*1-4-5-6(2)3;1-3-6-4(2)5/h3*6H,4-5H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl acetate;tris(2-methylpentane)?
ethyl acetate;tris(2-methylpentane) has a molecular weight of 346.64 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;tris(2-methylpentane) is sourced from PubChem (CID 173095703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).