(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate

C14H20O4 — CID 22443821

IUPAC(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CCCC(OCC)=C1OCC
InChIInChI=1S/C14H20O4/c1-5-16-11-8-7-9-12(13(11)17-6-2)18-14(15)10(3)4/h9H,3,5-8H2,1-2,4H3
InChIKeyFSZNTAZVADAZIG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.07
Rot. Bonds6

About (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate

(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate (PubChem CID 22443821) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate
PubChem CID22443821
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CCCC(OCC)=C1OCC
InChIInChI=1S/C14H20O4/c1-5-16-11-8-7-9-12(13(11)17-6-2)18-14(15)10(3)4/h9H,3,5-8H2,1-2,4H3
InChIKeyFSZNTAZVADAZIG-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.07
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 (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate (CID 22443821) is (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CCCC(OCC)=C1OCC.
What is the InChIKey of (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate?
The InChIKey is FSZNTAZVADAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-16-11-8-7-9-12(13(11)17-6-2)18-14(15)10(3)4/h9H,3,5-8H2,1-2,4H3.
What are the key properties of (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate?
(5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22443821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).