(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate

C20H30O5 — CID 170693295

IUPAC(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate
SMILESC=C(C)C(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-7-9-15(11-17(21)13(3)4)19(23)25-20(24)16(10-8-2)12-18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3
InChIKeyMROSXKZVJHMWBH-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds12

About (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate

(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate (PubChem CID 170693295) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate.

Molecular Properties

Compound Name(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate
PubChem CID170693295
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate
SMILESC=C(C)C(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C(=C)C
InChIInChI=1S/C20H30O5/c1-7-9-15(11-17(21)13(3)4)19(23)25-20(24)16(10-8-2)12-18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3
InChIKeyMROSXKZVJHMWBH-UHFFFAOYSA-N
XLogP3.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-O-ethyl 1-O-methyl 2-(2-methylprop-2-enyl)-4-oxoheptanedioate
CID 11011057
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
(2,2,5-Trimethyl-4-oxohex-5-enoyl) 2,2,5-trimethyl-4-oxohex-5-enoate
CID 88154959
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate
CID 89245069
Ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
CID 90835407
(2,2,3,5-Tetramethyl-4-oxohex-5-enoyl) 2,2,3,5-tetramethyl-4-oxohex-5-enoate
CID 169221779
2-(2-Methylprop-2-enoyl)hexanoyl 2-(2-methylprop-2-enoyl)hexanoate
CID 169221800
[2-Methyl-2-(2-methylprop-2-enoyl)hexanoyl] 2-methyl-2-(2-methylprop-2-enoyl)hexanoate
CID 169221816
(4-Methyl-3-oxo-2-propylpent-4-enoyl) 4-methyl-3-oxo-2-propylpent-4-enoate
CID 169221824
2-(2-Methylprop-2-enoyl)heptanoyl 2-(2-methylprop-2-enoyl)heptanoate
CID 169221838
(3-Ethyl-2,2,5-trimethyl-4-oxohex-5-enoyl) 3-ethyl-2,2,5-trimethyl-4-oxohex-5-enoate
CID 169221865

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate?
The IUPAC name of (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate (CID 170693295) is (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate.
What is the SMILES notation for (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate?
The canonical SMILES for (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate is C=C(C)C(=O)CC(CCC)C(=O)OC(=O)C(CCC)CC(=O)C(=C)C.
What is the InChIKey of (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate?
The InChIKey is MROSXKZVJHMWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-9-15(11-17(21)13(3)4)19(23)25-20(24)16(10-8-2)12-18(22)14(5)6/h15-16H,3,5,7-12H2,1-2,4,6H3.
What are the key properties of (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate?
(5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate has a molecular weight of 350.46 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-oxo-2-propylhex-5-enoyl) 5-methyl-4-oxo-2-propylhex-5-enoate is sourced from PubChem (CID 170693295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).