(1-ethenyl-2-ethylcyclohexyl) acetate

C12H20O2 — CID 13293648

IUPAC(1-ethenyl-2-ethylcyclohexyl) acetate
SMILESC=CC1(OC(C)=O)CCCCC1CC
InChIInChI=1S/C12H20O2/c1-4-11-8-6-7-9-12(11,5-2)14-10(3)13/h5,11H,2,4,6-9H2,1,3H3
InChIKeyBZAQBKJKWFVLQB-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About (1-ethenyl-2-ethylcyclohexyl) acetate

(1-ethenyl-2-ethylcyclohexyl) acetate (PubChem CID 13293648) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1-ethenyl-2-ethylcyclohexyl) acetate.

Molecular Properties

Compound Name(1-ethenyl-2-ethylcyclohexyl) acetate
PubChem CID13293648
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1-ethenyl-2-ethylcyclohexyl) acetate
SMILESC=CC1(OC(C)=O)CCCCC1CC
InChIInChI=1S/C12H20O2/c1-4-11-8-6-7-9-12(11,5-2)14-10(3)13/h5,11H,2,4,6-9H2,1,3H3
InChIKeyBZAQBKJKWFVLQB-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-2-ethylcyclohexyl) acetate?
The IUPAC name of (1-ethenyl-2-ethylcyclohexyl) acetate (CID 13293648) is (1-ethenyl-2-ethylcyclohexyl) acetate.
What is the SMILES notation for (1-ethenyl-2-ethylcyclohexyl) acetate?
The canonical SMILES for (1-ethenyl-2-ethylcyclohexyl) acetate is C=CC1(OC(C)=O)CCCCC1CC.
What is the InChIKey of (1-ethenyl-2-ethylcyclohexyl) acetate?
The InChIKey is BZAQBKJKWFVLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-11-8-6-7-9-12(11,5-2)14-10(3)13/h5,11H,2,4,6-9H2,1,3H3.
What are the key properties of (1-ethenyl-2-ethylcyclohexyl) acetate?
(1-ethenyl-2-ethylcyclohexyl) acetate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-2-ethylcyclohexyl) acetate is sourced from PubChem (CID 13293648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).