ethyl acetate;decakis(heptane)

C190H400O60 — CID 173339657

IUPACethyl acetate;decakis(heptane)
SMILESCCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/10C7H16.30C4H8O2/c10*1-3-5-7-6-4-2;30*1-3-6-4(2)5/h10*3-7H2,1-2H3;30*3H2,1-2H3
InChIKeyPGFVMCMBIMXVPJ-UHFFFAOYSA-N
MW3645.23 g/mol
LogP46.85
Rot. Bonds70

About ethyl acetate;decakis(heptane)

ethyl acetate;decakis(heptane) (PubChem CID 173339657) has the molecular formula C190H400O60 and a molecular weight of 3645.23 g/mol. Its IUPAC name is ethyl acetate;decakis(heptane).

Molecular Properties

Compound Nameethyl acetate;decakis(heptane)
PubChem CID173339657
Molecular FormulaC190H400O60
Molecular Weight3645.23 g/mol
Exact Mass3642.82
IUPAC Nameethyl acetate;decakis(heptane)
SMILESCCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O
InChIInChI=1S/10C7H16.30C4H8O2/c10*1-3-5-7-6-4-2;30*1-3-6-4(2)5/h10*3-7H2,1-2H3;30*3H2,1-2H3
InChIKeyPGFVMCMBIMXVPJ-UHFFFAOYSA-N
XLogP46.85
TPSA789.00 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds70
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003645.23
LogP ≤ 546.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

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;pentakis(heptane)
CID 173012961
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;decakis(heptane)?
The IUPAC name of ethyl acetate;decakis(heptane) (CID 173339657) is ethyl acetate;decakis(heptane).
What is the SMILES notation for ethyl acetate;decakis(heptane)?
The canonical SMILES for ethyl acetate;decakis(heptane) is CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;decakis(heptane)?
The InChIKey is PGFVMCMBIMXVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/10C7H16.30C4H8O2/c10*1-3-5-7-6-4-2;30*1-3-6-4(2)5/h10*3-7H2,1-2H3;30*3H2,1-2H3.
What are the key properties of ethyl acetate;decakis(heptane)?
ethyl acetate;decakis(heptane) has a molecular weight of 3645.23 g/mol, XLogP of 46.85, 70 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;decakis(heptane) is sourced from PubChem (CID 173339657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).