methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate

C12H18O3 — CID 134859179

IUPACmethyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OCC=C(C)C)CCC1
InChIInChI=1S/C12H18O3/c1-9(2)7-8-15-11-6-4-5-10(11)12(13)14-3/h7H,4-6,8H2,1-3H3
InChIKeyWJLBNWJEXKUERF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate

methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate (PubChem CID 134859179) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate
PubChem CID134859179
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OCC=C(C)C)CCC1
InChIInChI=1S/C12H18O3/c1-9(2)7-8-15-11-6-4-5-10(11)12(13)14-3/h7H,4-6,8H2,1-3H3
InChIKeyWJLBNWJEXKUERF-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Methyl cyclopent-1-ene-1-carboxylate
CID 549129
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
Manshurolide
CID 14527198
3-butyl-2(5H)-furanone
CID 11768654
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(+)-sarcophytoxin B
CID 14705435
3-Butyl-4-hydroxy-6-propylpyran-2-one
CID 137636218
Farnesyl hexanoate, (E,E)-
CID 5352772
Pestalafuranone C
CID 139585320

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate (CID 134859179) is methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate is COC(=O)C1=C(OCC=C(C)C)CCC1.
What is the InChIKey of methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate?
The InChIKey is WJLBNWJEXKUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)7-8-15-11-6-4-5-10(11)12(13)14-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate?
methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbut-2-enoxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 134859179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).