cyclohexyl (E)-2,4-dimethylpent-2-enoate

C13H22O2 — CID 134872807

IUPACcyclohexyl (E)-2,4-dimethylpent-2-enoate
SMILESC/C(=C\C(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C13H22O2/c1-10(2)9-11(3)13(14)15-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyQRRRFLRRQBATDX-PKNBQFBNSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds3

About cyclohexyl (E)-2,4-dimethylpent-2-enoate

cyclohexyl (E)-2,4-dimethylpent-2-enoate (PubChem CID 134872807) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cyclohexyl (E)-2,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-2,4-dimethylpent-2-enoate
PubChem CID134872807
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecyclohexyl (E)-2,4-dimethylpent-2-enoate
SMILESC/C(=C\C(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C13H22O2/c1-10(2)9-11(3)13(14)15-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyQRRRFLRRQBATDX-PKNBQFBNSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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 cyclohexyl (E)-2,4-dimethylpent-2-enoate?
The IUPAC name of cyclohexyl (E)-2,4-dimethylpent-2-enoate (CID 134872807) is cyclohexyl (E)-2,4-dimethylpent-2-enoate.
What is the SMILES notation for cyclohexyl (E)-2,4-dimethylpent-2-enoate?
The canonical SMILES for cyclohexyl (E)-2,4-dimethylpent-2-enoate is C/C(=C\C(C)C)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-2,4-dimethylpent-2-enoate?
The InChIKey is QRRRFLRRQBATDX-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)9-11(3)13(14)15-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b11-9+.
What are the key properties of cyclohexyl (E)-2,4-dimethylpent-2-enoate?
cyclohexyl (E)-2,4-dimethylpent-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-2,4-dimethylpent-2-enoate is sourced from PubChem (CID 134872807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).