(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate

C20H30O5 — CID 169221803

IUPAC(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate
SMILESC=CC(=O)C(CC)(CCC)C(=O)OC(=O)C(CC)(CCC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-7-13-19(11-5,15(21)9-3)17(23)25-18(24)20(12-6,14-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3
InChIKeyXCQJVJUBASDCMJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds12

About (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate

(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate (PubChem CID 169221803) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate.

Molecular Properties

Compound Name(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate
PubChem CID169221803
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate
SMILESC=CC(=O)C(CC)(CCC)C(=O)OC(=O)C(CC)(CCC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-7-13-19(11-5,15(21)9-3)17(23)25-18(24)20(12-6,14-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3
InChIKeyXCQJVJUBASDCMJ-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

Methyl 2-methyl-2-propanoylpent-4-enoate
CID 12835724
Ethyl 2-acetyl-2-methylhex-5-enoate
CID 14042237
Methyl 2-acetyl-2-(but-3-en-1-yl)hex-5-enoate
CID 129011742
Methyl 2-(2,2-dimethylpropanoyl)pent-4-enoate
CID 317064
Ethyl 2-acetyl-2-but-3-enylhex-5-enoate
CID 23254621
Ethyl 4,4-dimethyl-3-oxohex-5-enoate
CID 10702632
Ethyl 2-acetyl-4-methyl-2-prop-2-enylpent-4-enoate
CID 87721062
Ethyl 2-acetylhex-5-enoate;ethyl 3-oxobutanoate
CID 88197030
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
2-Methyl-3-oxo-2-propylpent-4-enoic acid
CID 141285202
2-Prop-2-enoylhexanoyl 2-prop-2-enoylhexanoate
CID 169221771
(2,4-Dimethyl-3-oxo-2-propylpent-4-enoyl) 2,4-dimethyl-3-oxo-2-propylpent-4-enoate
CID 169221776

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate?
The IUPAC name of (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate (CID 169221803) is (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate.
What is the SMILES notation for (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate?
The canonical SMILES for (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate is C=CC(=O)C(CC)(CCC)C(=O)OC(=O)C(CC)(CCC)C(=O)C=C.
What is the InChIKey of (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate?
The InChIKey is XCQJVJUBASDCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-13-19(11-5,15(21)9-3)17(23)25-18(24)20(12-6,14-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3.
What are the key properties of (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate?
(2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-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 (2-ethyl-3-oxo-2-propylpent-4-enoyl) 2-ethyl-3-oxo-2-propylpent-4-enoate is sourced from PubChem (CID 169221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).