propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate

C14H20O3 — CID 135084469

IUPACpropan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate
SMILESC=C/C=C/CO/C(=C/CC=C)C(=O)OC(C)C
InChIInChI=1S/C14H20O3/c1-5-7-9-11-16-13(10-8-6-2)14(15)17-12(3)4/h5-7,9-10,12H,1-2,8,11H2,3-4H3/b9-7+,13-10+
InChIKeyHNDWPEMEILCIFQ-IJQSQKGZSA-N
MW236.31 g/mol
LogP3.16
Rot. Bonds8

About propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate

propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate (PubChem CID 135084469) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate
PubChem CID135084469
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namepropan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate
SMILESC=C/C=C/CO/C(=C/CC=C)C(=O)OC(C)C
InChIInChI=1S/C14H20O3/c1-5-7-9-11-16-13(10-8-6-2)14(15)17-12(3)4/h5-7,9-10,12H,1-2,8,11H2,3-4H3/b9-7+,13-10+
InChIKeyHNDWPEMEILCIFQ-IJQSQKGZSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate 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

methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
Methyl oxepine-2-carboxylate
CID 45090123
2-(2-methoxyethoxy)ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 25181456
3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Ethyl 4,5-dihydrooxepine-2-carboxylate
CID 13694733
ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
CID 134972768
Ethyl 4-oxo-4H-pyran-2-carboxylate
CID 12417446
ethyl 6-methyl-4-oxo-4H-pyran-2-carboxylate
CID 15578414

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate?
The IUPAC name of propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate (CID 135084469) is propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate.
What is the SMILES notation for propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate?
The canonical SMILES for propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate is C=C/C=C/CO/C(=C/CC=C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate?
The InChIKey is HNDWPEMEILCIFQ-IJQSQKGZSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-7-9-11-16-13(10-8-6-2)14(15)17-12(3)4/h5-7,9-10,12H,1-2,8,11H2,3-4H3/b9-7+,13-10+.
What are the key properties of propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate?
propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate has a molecular weight of 236.31 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E)-2-[(2E)-penta-2,4-dienoxy]hexa-2,5-dienoate is sourced from PubChem (CID 135084469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).