(cyclohexane);ethyl acetate

C244H488O2 — CID 173021642

IUPAC(cyclohexane);ethyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O
InChIInChI=1S/40C6H12.C4H8O2/c40*1-2-4-6-5-3-1;1-3-6-4(2)5/h40*1-6H2;3H2,1-2H3
InChIKeyWGNVPTAALWHIKX-UHFFFAOYSA-N
MW3454.59 g/mol
LogP94.19
Rot. Bonds1

About (cyclohexane);ethyl acetate

(cyclohexane);ethyl acetate (PubChem CID 173021642) has the molecular formula C244H488O2 and a molecular weight of 3454.59 g/mol. Its IUPAC name is (cyclohexane);ethyl acetate.

Molecular Properties

Compound Name(cyclohexane);ethyl acetate
PubChem CID173021642
Molecular FormulaC244H488O2
Molecular Weight3454.59 g/mol
Exact Mass3451.81
IUPAC Name(cyclohexane);ethyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O
InChIInChI=1S/40C6H12.C4H8O2/c40*1-2-4-6-5-3-1;1-3-6-4(2)5/h40*1-6H2;3H2,1-2H3
InChIKeyWGNVPTAALWHIKX-UHFFFAOYSA-N
XLogP94.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms246
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003454.59
LogP ≤ 594.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentadecakis(cyclohexane);ethyl acetate
CID 173010680
cyclohexane;N,N-dimethylmethanamine;ethyl acetate
CID 166691993
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of (cyclohexane);ethyl acetate?
The IUPAC name of (cyclohexane);ethyl acetate (CID 173021642) is (cyclohexane);ethyl acetate.
What is the SMILES notation for (cyclohexane);ethyl acetate?
The canonical SMILES for (cyclohexane);ethyl acetate is C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O.
What is the InChIKey of (cyclohexane);ethyl acetate?
The InChIKey is WGNVPTAALWHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/40C6H12.C4H8O2/c40*1-2-4-6-5-3-1;1-3-6-4(2)5/h40*1-6H2;3H2,1-2H3.
What are the key properties of (cyclohexane);ethyl acetate?
(cyclohexane);ethyl acetate has a molecular weight of 3454.59 g/mol, XLogP of 94.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexane);ethyl acetate is sourced from PubChem (CID 173021642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).