methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate

C12H16O4 — CID 5369775

IUPACmethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-8-6-9(4-5-11(13)15-2)10(7-8)12(14)16-3/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+
InChIKeyBJXSMQMBBHNJNY-SNAWJCMRSA-N
MW224.26 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate

methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate (PubChem CID 5369775) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate
PubChem CID5369775
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1
InChIInChI=1S/C12H16O4/c1-8-6-9(4-5-11(13)15-2)10(7-8)12(14)16-3/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+
InChIKeyBJXSMQMBBHNJNY-SNAWJCMRSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate (CID 5369775) is methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate is C=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1.
What is the InChIKey of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is BJXSMQMBBHNJNY-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-6-9(4-5-11(13)15-2)10(7-8)12(14)16-3/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+.
What are the key properties of methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate?
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 5369775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).