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

C20H26O5 — CID 10427734

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+
InChIKeyWZRUHNUBXOTVHG-PKNBQFBNSA-N
MW346.42 g/mol
LogP3.16
Rot. Bonds6

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

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10427734) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-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-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10427734
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O
InChIInChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+
InChIKeyWZRUHNUBXOTVHG-PKNBQFBNSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-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-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10427734) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-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-prop-2-enylcyclopent-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-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=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-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WZRUHNUBXOTVHG-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-8-13-12(3)16(10-15(13)21)25-19(23)17-14(20(17,4)5)9-11(2)18(22)24-6/h7,9,14,16-17H,1,8,10H2,2-6H3/b11-9+.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.16, 6 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-prop-2-enylcyclopent-2-en-1-yl) 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10427734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).