ethyl acetate;pentakis(heptane)

C55H120O10 — CID 173012961

IUPACethyl acetate;pentakis(heptane)
SMILESCCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/5C7H16.5C4H8O2/c5*1-3-5-7-6-4-2;5*1-3-6-4(2)5/h5*3-7H2,1-2H3;5*3H2,1-2H3
InChIKeyHJJYMWRBJOQQBI-UHFFFAOYSA-N
MW941.55 g/mol
LogP17.73
Rot. Bonds25

About ethyl acetate;pentakis(heptane)

ethyl acetate;pentakis(heptane) (PubChem CID 173012961) has the molecular formula C55H120O10 and a molecular weight of 941.55 g/mol. Its IUPAC name is ethyl acetate;pentakis(heptane).

Molecular Properties

Compound Nameethyl acetate;pentakis(heptane)
PubChem CID173012961
Molecular FormulaC55H120O10
Molecular Weight941.55 g/mol
Exact Mass940.89
IUPAC Nameethyl acetate;pentakis(heptane)
SMILESCCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/5C7H16.5C4H8O2/c5*1-3-5-7-6-4-2;5*1-3-6-4(2)5/h5*3-7H2,1-2H3;5*3H2,1-2H3
InChIKeyHJJYMWRBJOQQBI-UHFFFAOYSA-N
XLogP17.73
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.55
LogP ≤ 517.73
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'}

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Related Compounds

ethyl acetate;decakis(heptane)
CID 173339657
dodecane;ethyl acetate
CID 173033257
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
decyl acetate;ethyl acetate
CID 158679657
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
acetonitrile;ethyl acetate;heptane
CID 159862103
N,N-dimethylformamide;ethyl acetate;hexane
CID 87063989
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
butan-1-ol;ethyl acetate;hydrate
CID 19878091

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;pentakis(heptane)?
The IUPAC name of ethyl acetate;pentakis(heptane) (CID 173012961) is ethyl acetate;pentakis(heptane).
What is the SMILES notation for ethyl acetate;pentakis(heptane)?
The canonical SMILES for ethyl acetate;pentakis(heptane) is CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;pentakis(heptane)?
The InChIKey is HJJYMWRBJOQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C7H16.5C4H8O2/c5*1-3-5-7-6-4-2;5*1-3-6-4(2)5/h5*3-7H2,1-2H3;5*3H2,1-2H3.
What are the key properties of ethyl acetate;pentakis(heptane)?
ethyl acetate;pentakis(heptane) has a molecular weight of 941.55 g/mol, XLogP of 17.73, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;pentakis(heptane) is sourced from PubChem (CID 173012961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).