ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate

C11H16O3 — CID 11045947

IUPACethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)CC1C=CC(OC)=CC1
InChIInChI=1S/C11H16O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyPUBTXMQNDSNNAS-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate

ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate (PubChem CID 11045947) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate
PubChem CID11045947
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate
SMILESCCOC(=O)CC1C=CC(OC)=CC1
InChIInChI=1S/C11H16O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4,6-7,9H,3,5,8H2,1-2H3
InChIKeyPUBTXMQNDSNNAS-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate (CID 11045947) is ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate is CCOC(=O)CC1C=CC(OC)=CC1.
What is the InChIKey of ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is PUBTXMQNDSNNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11(12)8-9-4-6-10(13-2)7-5-9/h4,6-7,9H,3,5,8H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate?
ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxycyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 11045947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).