methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate

C14H22O3 — CID 102031774

IUPACmethyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate
SMILESCCCC/C=C1/CCCC1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-8-12-9-7-10-14(12,11(2)15)13(16)17-3/h8H,4-7,9-10H2,1-3H3/b12-8-
InChIKeyJJDSFLPVMYBRAO-WQLSENKSSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds5

About methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate

methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate (PubChem CID 102031774) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate
PubChem CID102031774
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate
SMILESCCCC/C=C1/CCCC1(C(C)=O)C(=O)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-8-12-9-7-10-14(12,11(2)15)13(16)17-3/h8H,4-7,9-10H2,1-3H3/b12-8-
InChIKeyJJDSFLPVMYBRAO-WQLSENKSSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate?
The IUPAC name of methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate (CID 102031774) is methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate?
The canonical SMILES for methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate is CCCC/C=C1/CCCC1(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate?
The InChIKey is JJDSFLPVMYBRAO-WQLSENKSSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-8-12-9-7-10-14(12,11(2)15)13(16)17-3/h8H,4-7,9-10H2,1-3H3/b12-8-.
What are the key properties of methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate?
methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-1-acetyl-2-pentylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 102031774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).