methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate

C20H28O5 — CID 174908433

IUPACmethyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCC=C.C=CCC=C(OCC=C)C(=O)OC
InChIInChI=1S/C10H14O3.C10H14O2/c1-4-6-7-9(10(11)12-3)13-8-5-2;1-4-6-7-9(3)10(11)12-8-5-2/h4-5,7H,1-2,6,8H2,3H3;4-5,7H,1-2,6,8H2,3H3
InChIKeySELPGXPCIBUQJK-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.06
Rot. Bonds11

About methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate

methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate (PubChem CID 174908433) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate
PubChem CID174908433
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCC=C.C=CCC=C(OCC=C)C(=O)OC
InChIInChI=1S/C10H14O3.C10H14O2/c1-4-6-7-9(10(11)12-3)13-8-5-2;1-4-6-7-9(3)10(11)12-8-5-2/h4-5,7H,1-2,6,8H2,3H3;4-5,7H,1-2,6,8H2,3H3
InChIKeySELPGXPCIBUQJK-UHFFFAOYSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate?
The IUPAC name of methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate (CID 174908433) is methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate.
What is the SMILES notation for methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate?
The canonical SMILES for methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OCC=C.C=CCC=C(OCC=C)C(=O)OC.
What is the InChIKey of methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate?
The InChIKey is SELPGXPCIBUQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C10H14O2/c1-4-6-7-9(10(11)12-3)13-8-5-2;1-4-6-7-9(3)10(11)12-8-5-2/h4-5,7H,1-2,6,8H2,3H3;4-5,7H,1-2,6,8H2,3H3.
What are the key properties of methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate?
methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate has a molecular weight of 348.44 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 174908433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).