(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate

C16H30O3 — CID 170012216

IUPAC(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3/c1-8-10-16(18,9-2)11-12-19-13(17)15(6,7)14(3,4)5/h8,18H,1,9-12H2,2-7H3
InChIKeyXFABKICVFGQIFS-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.71
Rot. Bonds7

About (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate

(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate (PubChem CID 170012216) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate
PubChem CID170012216
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3/c1-8-10-16(18,9-2)11-12-19-13(17)15(6,7)14(3,4)5/h8,18H,1,9-12H2,2-7H3
InChIKeyXFABKICVFGQIFS-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate?
The IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate (CID 170012216) is (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate is C=CCC(O)(CC)CCOC(=O)C(C)(C)C(C)(C)C.
What is the InChIKey of (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate?
The InChIKey is XFABKICVFGQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-8-10-16(18,9-2)11-12-19-13(17)15(6,7)14(3,4)5/h8,18H,1,9-12H2,2-7H3.
What are the key properties of (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate?
(3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate has a molecular weight of 270.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 170012216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).