ethyl 2-prop-2-enoxycyclohexene-1-carboxylate

C12H18O3 — CID 134840459

IUPACethyl 2-prop-2-enoxycyclohexene-1-carboxylate
SMILESC=CCOC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyQZPODQQSZNIILN-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-prop-2-enoxycyclohexene-1-carboxylate

ethyl 2-prop-2-enoxycyclohexene-1-carboxylate (PubChem CID 134840459) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-prop-2-enoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-prop-2-enoxycyclohexene-1-carboxylate
PubChem CID134840459
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-prop-2-enoxycyclohexene-1-carboxylate
SMILESC=CCOC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C12H18O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3H,1,4-9H2,2H3
InChIKeyQZPODQQSZNIILN-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl octanoate, (E)-
CID 5365136
Muricadienin
CID 101949818
Sch 419560
CID 54710733
2-Crotonyloxymethyl-2-cyclohexenone
CID 6439061
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Geranyl oleate
CID 91694967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-2-enoxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-prop-2-enoxycyclohexene-1-carboxylate (CID 134840459) is ethyl 2-prop-2-enoxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-prop-2-enoxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-prop-2-enoxycyclohexene-1-carboxylate is C=CCOC1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-prop-2-enoxycyclohexene-1-carboxylate?
The InChIKey is QZPODQQSZNIILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3H,1,4-9H2,2H3.
What are the key properties of ethyl 2-prop-2-enoxycyclohexene-1-carboxylate?
ethyl 2-prop-2-enoxycyclohexene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enoxycyclohexene-1-carboxylate is sourced from PubChem (CID 134840459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).