4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate

C15H22O5 — CID 58319692

IUPAC4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCCCCOC(=O)C=C
InChIInChI=1S/C15H22O5/c1-5-12(16)11-15(3,4)14(18)20-10-8-7-9-19-13(17)6-2/h5-6H,1-2,7-11H2,3-4H3
InChIKeyRFVZKVIEDCPJHC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.21
Rot. Bonds10

About 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate

4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate (PubChem CID 58319692) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
PubChem CID58319692
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate
SMILESC=CC(=O)CC(C)(C)C(=O)OCCCCOC(=O)C=C
InChIInChI=1S/C15H22O5/c1-5-12(16)11-15(3,4)14(18)20-10-8-7-9-19-13(17)6-2/h5-6H,1-2,7-11H2,3-4H3
InChIKeyRFVZKVIEDCPJHC-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[2-[(2,2-Dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
CID 89325013
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate;3-oxopent-4-enyl prop-2-enoate
CID 91280021
2,2-Bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
CID 91381358
[4-Oxo-2-(propoxymethyl)hex-5-enyl] prop-2-enoate
CID 118428875
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
CID 161668156
(2,2-Dimethyl-5-oxohept-6-enyl) prop-2-enoate
CID 166047714
(2,2-Dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
CID 169221805
Tert-butyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736244

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate (CID 58319692) is 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate is C=CC(=O)CC(C)(C)C(=O)OCCCCOC(=O)C=C.
What is the InChIKey of 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate?
The InChIKey is RFVZKVIEDCPJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-12(16)11-15(3,4)14(18)20-10-8-7-9-19-13(17)6-2/h5-6H,1-2,7-11H2,3-4H3.
What are the key properties of 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate?
4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate has a molecular weight of 282.34 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 2,2-dimethyl-4-oxohex-5-enoate is sourced from PubChem (CID 58319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).