ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate

C13H18O4 — CID 67121015

IUPACethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1(OC)C=CC(OC)=CC1
InChIInChI=1S/C13H18O4/c1-4-17-12(14)7-10-13(16-3)8-5-11(15-2)6-9-13/h5-8,10H,4,9H2,1-3H3
InChIKeyTXYWCMKJMWCBKE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds5

About ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate

ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 67121015) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID67121015
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1(OC)C=CC(OC)=CC1
InChIInChI=1S/C13H18O4/c1-4-17-12(14)7-10-13(16-3)8-5-11(15-2)6-9-13/h5-8,10H,4,9H2,1-3H3
InChIKeyTXYWCMKJMWCBKE-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 67121015) is ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate is CCOC(=O)C=CC1(OC)C=CC(OC)=CC1.
What is the InChIKey of ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is TXYWCMKJMWCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(14)7-10-13(16-3)8-5-11(15-2)6-9-13/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 67121015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).