methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate

C14H20O4 — CID 5375264

IUPACmethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O4/c1-9-8-10(6-7-11(15)17-4)12(13(16)18-5)14(9,2)3/h6-7,10,12H,1,8H2,2-5H3/b7-6+
InChIKeyGMAVYUJNYJGIMW-VOTSOKGWSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds3

About methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate

methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate (PubChem CID 5375264) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
PubChem CID5375264
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate
SMILESC=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O4/c1-9-8-10(6-7-11(15)17-4)12(13(16)18-5)14(9,2)3/h6-7,10,12H,1,8H2,2-5H3/b7-6+
InChIKeyGMAVYUJNYJGIMW-VOTSOKGWSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.11
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 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate (CID 5375264) is methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate is C=C1CC(/C=C/C(=O)OC)C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate?
The InChIKey is GMAVYUJNYJGIMW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-8-10(6-7-11(15)17-4)12(13(16)18-5)14(9,2)3/h6-7,10,12H,1,8H2,2-5H3/b7-6+.
What are the key properties of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate?
methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 5375264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).