[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C22H28O5 — CID 5371904

IUPAC[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+
InChIKeyVJFUPGQZSXIULQ-VKTMSVCMSA-N
MW372.46 g/mol
LogP3.71
Rot. Bonds7

About [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 5371904) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID5371904
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+
InChIKeyVJFUPGQZSXIULQ-VKTMSVCMSA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 5371904) is [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O.
What is the InChIKey of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is VJFUPGQZSXIULQ-VKTMSVCMSA-N. The full InChI is InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+.
What are the key properties of [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 5371904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).