[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate

C15H24O5 — CID 20588101

IUPAC[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
SMILESC=C(C)C(=O)CC(COCCCC)COC(=O)C(C)=O
InChIInChI=1S/C15H24O5/c1-5-6-7-19-9-13(8-14(17)11(2)3)10-20-15(18)12(4)16/h13H,2,5-10H2,1,3-4H3
InChIKeyANLMXMNCUGVCNU-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.09
Rot. Bonds11

About [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate

[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate (PubChem CID 20588101) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate.

Molecular Properties

Compound Name[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
PubChem CID20588101
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
SMILESC=C(C)C(=O)CC(COCCCC)COC(=O)C(C)=O
InChIInChI=1S/C15H24O5/c1-5-6-7-19-9-13(8-14(17)11(2)3)10-20-15(18)12(4)16/h13H,2,5-10H2,1,3-4H3
InChIKeyANLMXMNCUGVCNU-UHFFFAOYSA-N
XLogP2.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-Methyl-4-oxo-2-(prop-2-enoxymethyl)hex-5-enyl] 2-methylprop-2-enoate
CID 20757998
Butyl 4-methyl-3-methylidene-2-oxopentanoate
CID 21529898
(5-Methyl-4-oxohex-5-enyl) 2-methylpropanoate
CID 58298921
(3,5-Dimethyl-4-oxohex-5-enyl) 3-oxobutanoate
CID 118214488
(5-Methyl-4-oxohex-5-enyl) 2-methylbutanoate
CID 158719312
(3-Ethenylidene-4-methyl-2-oxohexyl) acetate
CID 25185941
Ethyl 5-methyl-3-methylidene-2-oxohexanoate
CID 85578972
2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate
CID 158781168

Frequently Asked Questions

What is the IUPAC name of [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate?
The IUPAC name of [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate (CID 20588101) is [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate.
What is the SMILES notation for [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate?
The canonical SMILES for [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate is C=C(C)C(=O)CC(COCCCC)COC(=O)C(C)=O.
What is the InChIKey of [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate?
The InChIKey is ANLMXMNCUGVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-6-7-19-9-13(8-14(17)11(2)3)10-20-15(18)12(4)16/h13H,2,5-10H2,1,3-4H3.
What are the key properties of [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate?
[2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate has a molecular weight of 284.35 g/mol, XLogP of 2.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate is sourced from PubChem (CID 20588101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).