methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate

C12H18O2 — CID 118643024

IUPACmethyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1C(C=C(C)C)C12CCC2
InChIInChI=1S/C12H18O2/c1-8(2)7-9-10(11(13)14-3)12(9)5-4-6-12/h7,9-10H,4-6H2,1-3H3
InChIKeyRACWFADQEQWBDG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds2

About methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate

methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate (PubChem CID 118643024) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate
PubChem CID118643024
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1C(C=C(C)C)C12CCC2
InChIInChI=1S/C12H18O2/c1-8(2)7-9-10(11(13)14-3)12(9)5-4-6-12/h7,9-10H,4-6H2,1-3H3
InChIKeyRACWFADQEQWBDG-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate?
The IUPAC name of methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate (CID 118643024) is methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate is COC(=O)C1C(C=C(C)C)C12CCC2.
What is the InChIKey of methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate?
The InChIKey is RACWFADQEQWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)7-9-10(11(13)14-3)12(9)5-4-6-12/h7,9-10H,4-6H2,1-3H3.
What are the key properties of methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate?
methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate is sourced from PubChem (CID 118643024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).