butyl 1-prop-2-enylcyclopentane-1-carboxylate

C13H22O2 — CID 89200911

IUPACbutyl 1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OCCCC)CCCC1
InChIInChI=1S/C13H22O2/c1-3-5-11-15-12(14)13(8-4-2)9-6-7-10-13/h4H,2-3,5-11H2,1H3
InChIKeyXQJHTBNQYMQFGO-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds6

About butyl 1-prop-2-enylcyclopentane-1-carboxylate

butyl 1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 89200911) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is butyl 1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-prop-2-enylcyclopentane-1-carboxylate
PubChem CID89200911
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namebutyl 1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OCCCC)CCCC1
InChIInChI=1S/C13H22O2/c1-3-5-11-15-12(14)13(8-4-2)9-6-7-10-13/h4H,2-3,5-11H2,1H3
InChIKeyXQJHTBNQYMQFGO-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of butyl 1-prop-2-enylcyclopentane-1-carboxylate (CID 89200911) is butyl 1-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for butyl 1-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for butyl 1-prop-2-enylcyclopentane-1-carboxylate is C=CCC1(C(=O)OCCCC)CCCC1.
What is the InChIKey of butyl 1-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is XQJHTBNQYMQFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-11-15-12(14)13(8-4-2)9-6-7-10-13/h4H,2-3,5-11H2,1H3.
What are the key properties of butyl 1-prop-2-enylcyclopentane-1-carboxylate?
butyl 1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 89200911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).