ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate

C15H22O3 — CID 141336530

IUPACethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate
SMILESC=CCC1(OCC)C=CC=CC1CC(=O)OCC
InChIInChI=1S/C15H22O3/c1-4-10-15(18-6-3)11-8-7-9-13(15)12-14(16)17-5-2/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3
InChIKeyOHRHALNNSRHGOL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate

ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 141336530) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID141336530
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate
SMILESC=CCC1(OCC)C=CC=CC1CC(=O)OCC
InChIInChI=1S/C15H22O3/c1-4-10-15(18-6-3)11-8-7-9-13(15)12-14(16)17-5-2/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3
InChIKeyOHRHALNNSRHGOL-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate (CID 141336530) is ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate is C=CCC1(OCC)C=CC=CC1CC(=O)OCC.
What is the InChIKey of ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is OHRHALNNSRHGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-10-15(18-6-3)11-8-7-9-13(15)12-14(16)17-5-2/h4,7-9,11,13H,1,5-6,10,12H2,2-3H3.
What are the key properties of ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate?
ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 250.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-ethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 141336530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).