ethyl acetate;hexylcyclohexane

C16H32O2 — CID 23285784

IUPACethyl acetate;hexylcyclohexane
SMILESCCCCCCC1CCCCC1.CCOC(C)=O
InChIInChI=1S/C12H24.C4H8O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-6-4(2)5/h12H,2-11H2,1H3;3H2,1-2H3
InChIKeyPMXYIAGOANEBNJ-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds6

About ethyl acetate;hexylcyclohexane

ethyl acetate;hexylcyclohexane (PubChem CID 23285784) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is ethyl acetate;hexylcyclohexane.

Molecular Properties

Compound Nameethyl acetate;hexylcyclohexane
PubChem CID23285784
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameethyl acetate;hexylcyclohexane
SMILESCCCCCCC1CCCCC1.CCOC(C)=O
InChIInChI=1S/C12H24.C4H8O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-6-4(2)5/h12H,2-11H2,1H3;3H2,1-2H3
InChIKeyPMXYIAGOANEBNJ-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptylcyclohexane;propan-2-one
CID 143570854
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
carbonyl dichloride;pentylcyclohexane
CID 19977556
azane;heptylcyclohexane
CID 121434222
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
cyclohexane;2-cyclohexylethyl acetate;cyclopentadecanone;tetradecane
CID 174845633
ethyl acetate;decakis(hexane)
CID 173035239

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;hexylcyclohexane?
The IUPAC name of ethyl acetate;hexylcyclohexane (CID 23285784) is ethyl acetate;hexylcyclohexane.
What is the SMILES notation for ethyl acetate;hexylcyclohexane?
The canonical SMILES for ethyl acetate;hexylcyclohexane is CCCCCCC1CCCCC1.CCOC(C)=O.
What is the InChIKey of ethyl acetate;hexylcyclohexane?
The InChIKey is PMXYIAGOANEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C4H8O2/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-3-6-4(2)5/h12H,2-11H2,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;hexylcyclohexane?
ethyl acetate;hexylcyclohexane has a molecular weight of 256.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;hexylcyclohexane is sourced from PubChem (CID 23285784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).