[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate

C13H18O6 — CID 68717683

IUPAC[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OCCO)C=CC(OCCO)=CC1
InChIInChI=1S/C13H18O6/c1-2-12(16)19-13(18-10-8-15)5-3-11(4-6-13)17-9-7-14/h2-5,14-15H,1,6-10H2
InChIKeyIHCYPLJHBYGZHM-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.27
Rot. Bonds8

About [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate

[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 68717683) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID68717683
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OCCO)C=CC(OCCO)=CC1
InChIInChI=1S/C13H18O6/c1-2-12(16)19-13(18-10-8-15)5-3-11(4-6-13)17-9-7-14/h2-5,14-15H,1,6-10H2
InChIKeyIHCYPLJHBYGZHM-UHFFFAOYSA-N
XLogP0.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 68717683) is [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1(OCCO)C=CC(OCCO)=CC1.
What is the InChIKey of [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is IHCYPLJHBYGZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-2-12(16)19-13(18-10-8-15)5-3-11(4-6-13)17-9-7-14/h2-5,14-15H,1,6-10H2.
What are the key properties of [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate?
[1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 68717683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).