[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate

C15H22O4 — CID 20757998

IUPAC[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
SMILESC=CCOCC(COC(=O)C(=C)C)CC(=O)C(=C)C
InChIInChI=1S/C15H22O4/c1-6-7-18-9-13(8-14(16)11(2)3)10-19-15(17)12(4)5/h6,13H,1-2,4,7-10H2,3,5H3
InChIKeyCVBRPDUJDNONED-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.46
Rot. Bonds10

About [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate

[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate (PubChem CID 20757998) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
PubChem CID20757998
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
SMILESC=CCOCC(COC(=O)C(=C)C)CC(=O)C(=C)C
InChIInChI=1S/C15H22O4/c1-6-7-18-9-13(8-14(16)11(2)3)10-19-15(17)12(4)5/h6,13H,1-2,4,7-10H2,3,5H3
InChIKeyCVBRPDUJDNONED-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-methyl-2-methylidene-4-oxohexanoate
CID 15265044
[2-(Butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
CID 20588101
[5-Methyl-2-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 20708510
(5-Methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 23390665
(2-Methyl-5-oxohept-6-enyl) prop-2-enoate
CID 23590321
Hexyl 2-methylidenepent-4-enoate
CID 53891554
3-Prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
2-(Prop-2-enoyloxymethyl)hept-6-enyl prop-2-enoate
CID 58231923
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[2-Ethyl-5-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-oxohex-5-enyl] 2-methylprop-2-enoate
CID 58664671
(2,2,5-Trimethyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769630
1-[2,2-Dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
CID 59499819

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate (CID 20757998) is [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate is C=CCOCC(COC(=O)C(=C)C)CC(=O)C(=C)C.
What is the InChIKey of [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is CVBRPDUJDNONED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-18-9-13(8-14(16)11(2)3)10-19-15(17)12(4)5/h6,13H,1-2,4,7-10H2,3,5H3.
What are the key properties of [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate?
[5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20757998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).