ethyl acetate;pentadecakis(hexane)

C98H226O4 — CID 173347874

IUPACethyl acetate;pentadecakis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/15C6H14.2C4H8O2/c15*1-3-5-6-4-2;2*1-3-6-4(2)5/h15*3-6H2,1-2H3;2*3H2,1-2H3
InChIKeyMXVXWIFNNPSWAE-UHFFFAOYSA-N
MW1468.88 g/mol
LogP39.94
Rot. Bonds47

About ethyl acetate;pentadecakis(hexane)

ethyl acetate;pentadecakis(hexane) (PubChem CID 173347874) has the molecular formula C98H226O4 and a molecular weight of 1468.88 g/mol. Its IUPAC name is ethyl acetate;pentadecakis(hexane).

Molecular Properties

Compound Nameethyl acetate;pentadecakis(hexane)
PubChem CID173347874
Molecular FormulaC98H226O4
Molecular Weight1468.88 g/mol
Exact Mass1467.75
IUPAC Nameethyl acetate;pentadecakis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/15C6H14.2C4H8O2/c15*1-3-5-6-4-2;2*1-3-6-4(2)5/h15*3-6H2,1-2H3;2*3H2,1-2H3
InChIKeyMXVXWIFNNPSWAE-UHFFFAOYSA-N
XLogP39.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.88
LogP ≤ 539.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;(hexane)
CID 173056685
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
decyl acetate;ethyl acetate
CID 158679657
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
acetonitrile;ethyl acetate;heptane
CID 159862103
butan-1-ol;ethyl acetate;hydrate
CID 19878091
ethyl acetate;pentahydrate
CID 173286699

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;pentadecakis(hexane)?
The IUPAC name of ethyl acetate;pentadecakis(hexane) (CID 173347874) is ethyl acetate;pentadecakis(hexane).
What is the SMILES notation for ethyl acetate;pentadecakis(hexane)?
The canonical SMILES for ethyl acetate;pentadecakis(hexane) is CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;pentadecakis(hexane)?
The InChIKey is MXVXWIFNNPSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/15C6H14.2C4H8O2/c15*1-3-5-6-4-2;2*1-3-6-4(2)5/h15*3-6H2,1-2H3;2*3H2,1-2H3.
What are the key properties of ethyl acetate;pentadecakis(hexane)?
ethyl acetate;pentadecakis(hexane) has a molecular weight of 1468.88 g/mol, XLogP of 39.94, 47 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;pentadecakis(hexane) is sourced from PubChem (CID 173347874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).