2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate

C12H16O3 — CID 19073306

IUPAC2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1=CCCC=C1
InChIInChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h4,6-7H,1,3,5,8-9H2,2H3
InChIKeyRDGUYPPDVWNRGL-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.36
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate

2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate (PubChem CID 19073306) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate
PubChem CID19073306
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1=CCCC=C1
InChIInChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h4,6-7H,1,3,5,8-9H2,2H3
InChIKeyRDGUYPPDVWNRGL-UHFFFAOYSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate (CID 19073306) is 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate?
The InChIKey is RDGUYPPDVWNRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h4,6-7H,1,3,5,8-9H2,2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate?
2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yloxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 19073306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).