ethyl acetate;(hexane)

C280H640O20 — CID 173056685

IUPACethyl acetate;(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.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/40C6H14.10C4H8O2/c40*1-3-5-6-4-2;10*1-3-6-4(2)5/h40*3-6H2,1-2H3;10*3H2,1-2H3
InChIKeyXVRQFPRVWYNKDU-UHFFFAOYSA-N
MW4328.18 g/mol
LogP109.16
Rot. Bonds130

About ethyl acetate;(hexane)

ethyl acetate;(hexane) (PubChem CID 173056685) has the molecular formula C280H640O20 and a molecular weight of 4328.18 g/mol. Its IUPAC name is ethyl acetate;(hexane).

Molecular Properties

Compound Nameethyl acetate;(hexane)
PubChem CID173056685
Molecular FormulaC280H640O20
Molecular Weight4328.18 g/mol
Exact Mass4324.91
IUPAC Nameethyl acetate;(hexane)
SMILESCCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.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/40C6H14.10C4H8O2/c40*1-3-5-6-4-2;10*1-3-6-4(2)5/h40*3-6H2,1-2H3;10*3H2,1-2H3
InChIKeyXVRQFPRVWYNKDU-UHFFFAOYSA-N
XLogP109.16
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds130
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004328.18
LogP ≤ 5109.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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;pentadecakis(hexane)
CID 173347874
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;(hexane)?
The IUPAC name of ethyl acetate;(hexane) (CID 173056685) is ethyl acetate;(hexane).
What is the SMILES notation for ethyl acetate;(hexane)?
The canonical SMILES for ethyl acetate;(hexane) is CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.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;(hexane)?
The InChIKey is XVRQFPRVWYNKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/40C6H14.10C4H8O2/c40*1-3-5-6-4-2;10*1-3-6-4(2)5/h40*3-6H2,1-2H3;10*3H2,1-2H3.
What are the key properties of ethyl acetate;(hexane)?
ethyl acetate;(hexane) has a molecular weight of 4328.18 g/mol, XLogP of 109.16, 130 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;(hexane) is sourced from PubChem (CID 173056685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).