pentadecakis(cyclohexane);ethyl acetate

C94H188O2 — CID 173010680

IUPACpentadecakis(cyclohexane);ethyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O
InChIInChI=1S/15C6H12.C4H8O2/c15*1-2-4-6-5-3-1;1-3-6-4(2)5/h15*1-6H2;3H2,1-2H3
InChIKeyMFLOQLLTOIDHMK-UHFFFAOYSA-N
MW1350.54 g/mol
LogP35.68
Rot. Bonds1

About pentadecakis(cyclohexane);ethyl acetate

pentadecakis(cyclohexane);ethyl acetate (PubChem CID 173010680) has the molecular formula C94H188O2 and a molecular weight of 1350.54 g/mol. Its IUPAC name is pentadecakis(cyclohexane);ethyl acetate.

Molecular Properties

Compound Namepentadecakis(cyclohexane);ethyl acetate
PubChem CID173010680
Molecular FormulaC94H188O2
Molecular Weight1350.54 g/mol
Exact Mass1349.46
IUPAC Namepentadecakis(cyclohexane);ethyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O
InChIInChI=1S/15C6H12.C4H8O2/c15*1-2-4-6-5-3-1;1-3-6-4(2)5/h15*1-6H2;3H2,1-2H3
InChIKeyMFLOQLLTOIDHMK-UHFFFAOYSA-N
XLogP35.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.54
LogP ≤ 535.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentadecakis(cyclohexane);ethyl acetate?
The IUPAC name of pentadecakis(cyclohexane);ethyl acetate (CID 173010680) is pentadecakis(cyclohexane);ethyl acetate.
What is the SMILES notation for pentadecakis(cyclohexane);ethyl acetate?
The canonical SMILES for pentadecakis(cyclohexane);ethyl acetate is C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOC(C)=O.
What is the InChIKey of pentadecakis(cyclohexane);ethyl acetate?
The InChIKey is MFLOQLLTOIDHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/15C6H12.C4H8O2/c15*1-2-4-6-5-3-1;1-3-6-4(2)5/h15*1-6H2;3H2,1-2H3.
What are the key properties of pentadecakis(cyclohexane);ethyl acetate?
pentadecakis(cyclohexane);ethyl acetate has a molecular weight of 1350.54 g/mol, XLogP of 35.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecakis(cyclohexane);ethyl acetate is sourced from PubChem (CID 173010680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).