methyl 4-butoxycyclopentene-1-carboxylate

C11H18O3 — CID 24977735

IUPACmethyl 4-butoxycyclopentene-1-carboxylate
SMILESCCCCOC1CC=C(C(=O)OC)C1
InChIInChI=1S/C11H18O3/c1-3-4-7-14-10-6-5-9(8-10)11(12)13-2/h5,10H,3-4,6-8H2,1-2H3
InChIKeyAQXKSIHSJPUVQX-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-butoxycyclopentene-1-carboxylate

methyl 4-butoxycyclopentene-1-carboxylate (PubChem CID 24977735) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 4-butoxycyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxycyclopentene-1-carboxylate
PubChem CID24977735
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 4-butoxycyclopentene-1-carboxylate
SMILESCCCCOC1CC=C(C(=O)OC)C1
InChIInChI=1S/C11H18O3/c1-3-4-7-14-10-6-5-9(8-10)11(12)13-2/h5,10H,3-4,6-8H2,1-2H3
InChIKeyAQXKSIHSJPUVQX-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
(4E,8S,9S)-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155559006
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
3-butyl-2(5H)-furanone
CID 11768654

Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxycyclopentene-1-carboxylate?
The IUPAC name of methyl 4-butoxycyclopentene-1-carboxylate (CID 24977735) is methyl 4-butoxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl 4-butoxycyclopentene-1-carboxylate?
The canonical SMILES for methyl 4-butoxycyclopentene-1-carboxylate is CCCCOC1CC=C(C(=O)OC)C1.
What is the InChIKey of methyl 4-butoxycyclopentene-1-carboxylate?
The InChIKey is AQXKSIHSJPUVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-7-14-10-6-5-9(8-10)11(12)13-2/h5,10H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 4-butoxycyclopentene-1-carboxylate?
methyl 4-butoxycyclopentene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxycyclopentene-1-carboxylate is sourced from PubChem (CID 24977735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).