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

C16H22O5 — CID 169221784

IUPAC(3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate
SMILESC=CC(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-9-11(13(17)7-3)15(19)21-16(20)12(10-6-2)14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyCLMCDZPWUXZUBQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds10

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

(3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate (PubChem CID 169221784) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate.

Molecular Properties

Compound Name(3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate
PubChem CID169221784
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate
SMILESC=CC(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C=C
InChIInChI=1S/C16H22O5/c1-5-9-11(13(17)7-3)15(19)21-16(20)12(10-6-2)14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyCLMCDZPWUXZUBQ-UHFFFAOYSA-N
XLogP2.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
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'}

Analyze (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-n-Propyl-3-oxo-4-pentenoic acid
CID 58725322
Ethyl 2-acetyl-5-hexenoate
CID 5214007
Ethyl 2-acetyl-3-propan-2-ylhexa-4,5-dienoate
CID 12814264
Methyl 2-(2-methylpropanoyl)hexa-4,5-dienoate
CID 86099496
3,5,7,9,13-Pentamethyloxacyclo-tetradeca-5,11-diene-2,4,10-trione
CID 129655983
ethyl (2S)-2-acetylhex-5-enoate
CID 5497070
Ethyl 2-acetyl-4-methyl-3-oxopent-4-enoate
CID 53635009
Propyl 2-acetyl-4-methyl-3-oxopent-4-enoate
CID 54282161
Ethyl 2-propanoylpent-4-enoate
CID 86120952
Ethyl 2-isobutyrylpent-4-enate
CID 86609759
Tert-butyl 2-(2-methylpropanoyl)hex-5-enoate
CID 87160288
Ethyl 2-acetylhex-5-enoate;ethyl 3-oxobutanoate
CID 88197030

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate?
The IUPAC name of (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate (CID 169221784) is (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate.
What is the SMILES notation for (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate?
The canonical SMILES for (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate is C=CC(=O)C(CCC)C(=O)OC(=O)C(CCC)C(=O)C=C.
What is the InChIKey of (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate?
The InChIKey is CLMCDZPWUXZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-9-11(13(17)7-3)15(19)21-16(20)12(10-6-2)14(18)8-4/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate?
(3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-propylpent-4-enoyl) 3-oxo-2-propylpent-4-enoate is sourced from PubChem (CID 169221784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).