methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate

C14H20O4 — CID 5375262

IUPACmethyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate
SMILESCOC(=O)/C=C\C1CC(=C(C)C)CC1C(=O)OC
InChIInChI=1S/C14H20O4/c1-9(2)11-7-10(5-6-13(15)17-3)12(8-11)14(16)18-4/h5-6,10,12H,7-8H2,1-4H3/b6-5-
InChIKeyBWGMPRRYCSPUKK-WAYWQWQTSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate

methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate (PubChem CID 5375262) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate
PubChem CID5375262
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate
SMILESCOC(=O)/C=C\C1CC(=C(C)C)CC1C(=O)OC
InChIInChI=1S/C14H20O4/c1-9(2)11-7-10(5-6-13(15)17-3)12(8-11)14(16)18-4/h5-6,10,12H,7-8H2,1-4H3/b6-5-
InChIKeyBWGMPRRYCSPUKK-WAYWQWQTSA-N
XLogP2.25
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 ≤ 52.25
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-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate (CID 5375262) is methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate is COC(=O)/C=C\C1CC(=C(C)C)CC1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate?
The InChIKey is BWGMPRRYCSPUKK-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)11-7-10(5-6-13(15)17-3)12(8-11)14(16)18-4/h5-6,10,12H,7-8H2,1-4H3/b6-5-.
What are the key properties of methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate?
methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-3-methoxy-3-oxoprop-1-enyl]-4-propan-2-ylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 5375262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).