4-hydroxyhex-5-enyl 2,2-dimethylpropanoate

C11H20O3 — CID 15254810

IUPAC4-hydroxyhex-5-enyl 2,2-dimethylpropanoate
SMILESC=CC(O)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-9(12)7-6-8-14-10(13)11(2,3)4/h5,9,12H,1,6-8H2,2-4H3
InChIKeyAYIKHOLGRCJVKL-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds5

About 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate

4-hydroxyhex-5-enyl 2,2-dimethylpropanoate (PubChem CID 15254810) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-hydroxyhex-5-enyl 2,2-dimethylpropanoate
PubChem CID15254810
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-hydroxyhex-5-enyl 2,2-dimethylpropanoate
SMILESC=CC(O)CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-9(12)7-6-8-14-10(13)11(2,3)4/h5,9,12H,1,6-8H2,2-4H3
InChIKeyAYIKHOLGRCJVKL-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate?
The IUPAC name of 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate (CID 15254810) is 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate is C=CC(O)CCCOC(=O)C(C)(C)C.
What is the InChIKey of 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate?
The InChIKey is AYIKHOLGRCJVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(12)7-6-8-14-10(13)11(2,3)4/h5,9,12H,1,6-8H2,2-4H3.
What are the key properties of 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate?
4-hydroxyhex-5-enyl 2,2-dimethylpropanoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyhex-5-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15254810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).