methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate

C12H18O3 — CID 13346573

IUPACmethyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
SMILESC=C(C)CCC1(C(=O)OC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15-3)7-4-5-10(12)13/h1,4-8H2,2-3H3
InChIKeyKCIXNJDUHHQLIM-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate

methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 13346573) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
PubChem CID13346573
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
SMILESC=C(C)CCC1(C(=O)OC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15-3)7-4-5-10(12)13/h1,4-8H2,2-3H3
InChIKeyKCIXNJDUHHQLIM-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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 methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate (CID 13346573) is methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate is C=C(C)CCC1(C(=O)OC)CCCC1=O.
What is the InChIKey of methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is KCIXNJDUHHQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)6-8-12(11(14)15-3)7-4-5-10(12)13/h1,4-8H2,2-3H3.
What are the key properties of methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate?
methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 13346573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).