methyl 1-but-3-enylcyclopentane-1-carboxylate

C11H18O2 — CID 23384162

IUPACmethyl 1-but-3-enylcyclopentane-1-carboxylate
SMILESC=CCCC1(C(=O)OC)CCCC1
InChIInChI=1S/C11H18O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11/h3H,1,4-9H2,2H3
InChIKeyGWQISQAMABBMHW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds4

About methyl 1-but-3-enylcyclopentane-1-carboxylate

methyl 1-but-3-enylcyclopentane-1-carboxylate (PubChem CID 23384162) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 1-but-3-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-but-3-enylcyclopentane-1-carboxylate
PubChem CID23384162
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 1-but-3-enylcyclopentane-1-carboxylate
SMILESC=CCCC1(C(=O)OC)CCCC1
InChIInChI=1S/C11H18O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11/h3H,1,4-9H2,2H3
InChIKeyGWQISQAMABBMHW-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
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-but-3-enylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-but-3-enylcyclopentane-1-carboxylate (CID 23384162) is methyl 1-but-3-enylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-but-3-enylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-but-3-enylcyclopentane-1-carboxylate is C=CCCC1(C(=O)OC)CCCC1.
What is the InChIKey of methyl 1-but-3-enylcyclopentane-1-carboxylate?
The InChIKey is GWQISQAMABBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-7-11(10(12)13-2)8-5-6-9-11/h3H,1,4-9H2,2H3.
What are the key properties of methyl 1-but-3-enylcyclopentane-1-carboxylate?
methyl 1-but-3-enylcyclopentane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-but-3-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 23384162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).