tetrakis(cyclohexane);methyl acetate

C60H120O24 — CID 159246653

IUPACtetrakis(cyclohexane);methyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/4C6H12.12C3H6O2/c4*1-2-4-6-5-3-1;12*1-3(4)5-2/h4*1-6H2;12*1-2H3
InChIKeyKUTMUKXQIGIMCN-UHFFFAOYSA-N
MW1225.60 g/mol
LogP11.51
Rot. Bonds

About tetrakis(cyclohexane);methyl acetate

tetrakis(cyclohexane);methyl acetate (PubChem CID 159246653) has the molecular formula C60H120O24 and a molecular weight of 1225.60 g/mol. Its IUPAC name is tetrakis(cyclohexane);methyl acetate.

Molecular Properties

Compound Nametetrakis(cyclohexane);methyl acetate
PubChem CID159246653
Molecular FormulaC60H120O24
Molecular Weight1225.60 g/mol
Exact Mass1224.82
IUPAC Nametetrakis(cyclohexane);methyl acetate
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O
InChIInChI=1S/4C6H12.12C3H6O2/c4*1-2-4-6-5-3-1;12*1-3(4)5-2/h4*1-6H2;12*1-2H3
InChIKeyKUTMUKXQIGIMCN-UHFFFAOYSA-N
XLogP11.51
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.60
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
CID 87665287
methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
methyl acetate;piperidine;hydrochloride
CID 157161388
methyl acetate;1-methylazepane
CID 54536864
deuteride;methyl acetate;hydrate
CID 160772266
cyclopropane;methyl ethaneperoxoate
CID 19892632

Frequently Asked Questions

What is the IUPAC name of tetrakis(cyclohexane);methyl acetate?
The IUPAC name of tetrakis(cyclohexane);methyl acetate (CID 159246653) is tetrakis(cyclohexane);methyl acetate.
What is the SMILES notation for tetrakis(cyclohexane);methyl acetate?
The canonical SMILES for tetrakis(cyclohexane);methyl acetate is C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.COC(C)=O.
What is the InChIKey of tetrakis(cyclohexane);methyl acetate?
The InChIKey is KUTMUKXQIGIMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H12.12C3H6O2/c4*1-2-4-6-5-3-1;12*1-3(4)5-2/h4*1-6H2;12*1-2H3.
What are the key properties of tetrakis(cyclohexane);methyl acetate?
tetrakis(cyclohexane);methyl acetate has a molecular weight of 1225.60 g/mol, XLogP of 11.51, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cyclohexane);methyl acetate is sourced from PubChem (CID 159246653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).