benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate

C16H18O3 — CID 25187466

IUPACbenzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
SMILESC=C1CCCC1(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H18O3/c1-12-7-6-10-16(12,13(2)17)15(18)19-11-14-8-4-3-5-9-14/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyYUNFHDWFBIPZSR-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.05
Rot. Bonds4

About benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate

benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate (PubChem CID 25187466) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
PubChem CID25187466
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namebenzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
SMILESC=C1CCCC1(C(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H18O3/c1-12-7-6-10-16(12,13(2)17)15(18)19-11-14-8-4-3-5-9-14/h3-5,8-9H,1,6-7,10-11H2,2H3
InChIKeyYUNFHDWFBIPZSR-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate (CID 25187466) is benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate is C=C1CCCC1(C(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The InChIKey is YUNFHDWFBIPZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-12-7-6-10-16(12,13(2)17)15(18)19-11-14-8-4-3-5-9-14/h3-5,8-9H,1,6-7,10-11H2,2H3.
What are the key properties of benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 25187466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).