ethyl 2-(4-prop-2-enylcyclohexyl)acetate

C13H22O2 — CID 89472943

IUPACethyl 2-(4-prop-2-enylcyclohexyl)acetate
SMILESC=CCC1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C13H22O2/c1-3-5-11-6-8-12(9-7-11)10-13(14)15-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyCHYZCQXUNHSNFJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds5

About ethyl 2-(4-prop-2-enylcyclohexyl)acetate

ethyl 2-(4-prop-2-enylcyclohexyl)acetate (PubChem CID 89472943) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-(4-prop-2-enylcyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-prop-2-enylcyclohexyl)acetate
PubChem CID89472943
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-(4-prop-2-enylcyclohexyl)acetate
SMILESC=CCC1CCC(CC(=O)OCC)CC1
InChIInChI=1S/C13H22O2/c1-3-5-11-6-8-12(9-7-11)10-13(14)15-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyCHYZCQXUNHSNFJ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
2-(4-prop-2-enylcyclohexyl)acetic acid
CID 67843737
ethyl 2-[(2R,6S)-6-prop-2-enyloxan-2-yl]acetate
CID 11521342
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
carbonic acid;prop-2-enylcyclopropane
CID 67833665
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
ethyl 2-(1-methanidylpiperidin-1-ium-4-yl)acetate
CID 59130933
ethyl 2-[4-[methyl(propanoyl)amino]cyclohexyl]acetate
CID 121438943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-prop-2-enylcyclohexyl)acetate?
The IUPAC name of ethyl 2-(4-prop-2-enylcyclohexyl)acetate (CID 89472943) is ethyl 2-(4-prop-2-enylcyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4-prop-2-enylcyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4-prop-2-enylcyclohexyl)acetate is C=CCC1CCC(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-(4-prop-2-enylcyclohexyl)acetate?
The InChIKey is CHYZCQXUNHSNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-11-6-8-12(9-7-11)10-13(14)15-4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of ethyl 2-(4-prop-2-enylcyclohexyl)acetate?
ethyl 2-(4-prop-2-enylcyclohexyl)acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-prop-2-enylcyclohexyl)acetate is sourced from PubChem (CID 89472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).