[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate

C17H24O6 — CID 142730669

IUPAC[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate
SMILESC=CC(=O)OCC(C(=O)C(=O)CC)C(CCC)C(=O)C(=O)CC
InChIInChI=1S/C17H24O6/c1-5-9-11(16(21)13(18)6-2)12(10-23-15(20)8-4)17(22)14(19)7-3/h8,11-12H,4-7,9-10H2,1-3H3
InChIKeyUFLULBXNYGWXDV-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.84
Rot. Bonds12

About [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate

[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate (PubChem CID 142730669) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate
PubChem CID142730669
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate
SMILESC=CC(=O)OCC(C(=O)C(=O)CC)C(CCC)C(=O)C(=O)CC
InChIInChI=1S/C17H24O6/c1-5-9-11(16(21)13(18)6-2)12(10-23-15(20)8-4)17(22)14(19)7-3/h8,11-12H,4-7,9-10H2,1-3H3
InChIKeyUFLULBXNYGWXDV-UHFFFAOYSA-N
XLogP1.84
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-octyldecyl prop-2-enoate
CID 71353023
2-(1-hydroxyethyl)pentyl prop-2-enoate
CID 152751756
2-butyldodecyl prop-2-enoate
CID 141303705
2-cyanopentyl prop-2-enoate
CID 139708015
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
6-methylnonyl prop-2-enoate
CID 21298968
3-chlorohexyl prop-2-enoate
CID 150301446
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127

Frequently Asked Questions

What is the IUPAC name of [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate?
The IUPAC name of [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate (CID 142730669) is [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate.
What is the SMILES notation for [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate?
The canonical SMILES for [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate is C=CC(=O)OCC(C(=O)C(=O)CC)C(CCC)C(=O)C(=O)CC.
What is the InChIKey of [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate?
The InChIKey is UFLULBXNYGWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-9-11(16(21)13(18)6-2)12(10-23-15(20)8-4)17(22)14(19)7-3/h8,11-12H,4-7,9-10H2,1-3H3.
What are the key properties of [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate?
[4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate has a molecular weight of 324.37 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dioxo-2-(2-oxobutanoyl)-3-propylheptyl] prop-2-enoate is sourced from PubChem (CID 142730669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).