cyclopentylmethyl (E)-3-methylhex-2-enoate

C13H22O2 — CID 66981016

IUPACcyclopentylmethyl (E)-3-methylhex-2-enoate
SMILESCCC/C(C)=C/C(=O)OCC1CCCC1
InChIInChI=1S/C13H22O2/c1-3-6-11(2)9-13(14)15-10-12-7-4-5-8-12/h9,12H,3-8,10H2,1-2H3/b11-9+
InChIKeyGVUZCJCUWPRTGW-PKNBQFBNSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds5

About cyclopentylmethyl (E)-3-methylhex-2-enoate

cyclopentylmethyl (E)-3-methylhex-2-enoate (PubChem CID 66981016) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cyclopentylmethyl (E)-3-methylhex-2-enoate.

Molecular Properties

Compound Namecyclopentylmethyl (E)-3-methylhex-2-enoate
PubChem CID66981016
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecyclopentylmethyl (E)-3-methylhex-2-enoate
SMILESCCC/C(C)=C/C(=O)OCC1CCCC1
InChIInChI=1S/C13H22O2/c1-3-6-11(2)9-13(14)15-10-12-7-4-5-8-12/h9,12H,3-8,10H2,1-2H3/b11-9+
InChIKeyGVUZCJCUWPRTGW-PKNBQFBNSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl (E)-3-methylhex-2-enoate?
The IUPAC name of cyclopentylmethyl (E)-3-methylhex-2-enoate (CID 66981016) is cyclopentylmethyl (E)-3-methylhex-2-enoate.
What is the SMILES notation for cyclopentylmethyl (E)-3-methylhex-2-enoate?
The canonical SMILES for cyclopentylmethyl (E)-3-methylhex-2-enoate is CCC/C(C)=C/C(=O)OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl (E)-3-methylhex-2-enoate?
The InChIKey is GVUZCJCUWPRTGW-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-6-11(2)9-13(14)15-10-12-7-4-5-8-12/h9,12H,3-8,10H2,1-2H3/b11-9+.
What are the key properties of cyclopentylmethyl (E)-3-methylhex-2-enoate?
cyclopentylmethyl (E)-3-methylhex-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl (E)-3-methylhex-2-enoate is sourced from PubChem (CID 66981016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).