prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate

C12H16O3 — CID 11321737

IUPACprop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(C(C)=O)CCCC1=C
InChIInChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4H,1-2,5-8H2,3H3
InChIKeyBUBBWDCLWDLARB-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds4

About prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate

prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate (PubChem CID 11321737) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
PubChem CID11321737
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameprop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
SMILESC=CCOC(=O)C1(C(C)=O)CCCC1=C
InChIInChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4H,1-2,5-8H2,3H3
InChIKeyBUBBWDCLWDLARB-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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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Related Compounds

Methyl 1-allyl-2-oxocyclopentanecarboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
Methyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 10943095
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
Cyclopentanecarboxylic acid, 1-methyl-2-oxo-, 2-propenyl ester
CID 11535679
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Prop-2-en-1-yl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 13005779
Tert-butyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 101729449
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551
methyl 1-[(E)-oct-1-enyl]-2-oxocyclopentane-1-carboxylate
CID 11064911
Prop-2-enyl 2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 67742459

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate (CID 11321737) is prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate is C=CCOC(=O)C1(C(C)=O)CCCC1=C.
What is the InChIKey of prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
The InChIKey is BUBBWDCLWDLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-8-15-11(14)12(10(3)13)7-5-6-9(12)2/h4H,1-2,5-8H2,3H3.
What are the key properties of prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate?
prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 11321737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).