pent-4-enyl (2R)-2,4-dimethylpent-4-enoate

C12H20O2 — CID 135013012

IUPACpent-4-enyl (2R)-2,4-dimethylpent-4-enoate
SMILESC=CCCCOC(=O)[C@H](C)CC(=C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-14-12(13)11(4)9-10(2)3/h5,11H,1-2,6-9H2,3-4H3/t11-/m1/s1
InChIKeyXQLLUJSRLYGFFT-LLVKDONJSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds7

About pent-4-enyl (2R)-2,4-dimethylpent-4-enoate

pent-4-enyl (2R)-2,4-dimethylpent-4-enoate (PubChem CID 135013012) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is pent-4-enyl (2R)-2,4-dimethylpent-4-enoate.

Molecular Properties

Compound Namepent-4-enyl (2R)-2,4-dimethylpent-4-enoate
PubChem CID135013012
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namepent-4-enyl (2R)-2,4-dimethylpent-4-enoate
SMILESC=CCCCOC(=O)[C@H](C)CC(=C)C
InChIInChI=1S/C12H20O2/c1-5-6-7-8-14-12(13)11(4)9-10(2)3/h5,11H,1-2,6-9H2,3-4H3/t11-/m1/s1
InChIKeyXQLLUJSRLYGFFT-LLVKDONJSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
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 pent-4-enyl (2R)-2,4-dimethylpent-4-enoate?
The IUPAC name of pent-4-enyl (2R)-2,4-dimethylpent-4-enoate (CID 135013012) is pent-4-enyl (2R)-2,4-dimethylpent-4-enoate.
What is the SMILES notation for pent-4-enyl (2R)-2,4-dimethylpent-4-enoate?
The canonical SMILES for pent-4-enyl (2R)-2,4-dimethylpent-4-enoate is C=CCCCOC(=O)[C@H](C)CC(=C)C.
What is the InChIKey of pent-4-enyl (2R)-2,4-dimethylpent-4-enoate?
The InChIKey is XQLLUJSRLYGFFT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-7-8-14-12(13)11(4)9-10(2)3/h5,11H,1-2,6-9H2,3-4H3/t11-/m1/s1.
What are the key properties of pent-4-enyl (2R)-2,4-dimethylpent-4-enoate?
pent-4-enyl (2R)-2,4-dimethylpent-4-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (2R)-2,4-dimethylpent-4-enoate is sourced from PubChem (CID 135013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).