[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate

C16H30O3 — CID 162724423

IUPAC[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCC(CC)(CO)CCCC
InChIInChI=1S/C16H30O3/c1-6-9-10-16(8-3,12-17)13-19-14(18)11-15(4,5)7-2/h7,17H,2,6,8-13H2,1,3-5H3
InChIKeyMUZNIJDKZPHQBI-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.71
Rot. Bonds10

About [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate

[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate (PubChem CID 162724423) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Name[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate
PubChem CID162724423
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCC(CC)(CO)CCCC
InChIInChI=1S/C16H30O3/c1-6-9-10-16(8-3,12-17)13-19-14(18)11-15(4,5)7-2/h7,17H,2,6,8-13H2,1,3-5H3
InChIKeyMUZNIJDKZPHQBI-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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 [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate?
The IUPAC name of [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate (CID 162724423) is [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate.
What is the SMILES notation for [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate?
The canonical SMILES for [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate is C=CC(C)(C)CC(=O)OCC(CC)(CO)CCCC.
What is the InChIKey of [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate?
The InChIKey is MUZNIJDKZPHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-9-10-16(8-3,12-17)13-19-14(18)11-15(4,5)7-2/h7,17H,2,6,8-13H2,1,3-5H3.
What are the key properties of [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate?
[2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate has a molecular weight of 270.41 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(hydroxymethyl)hexyl] 3,3-dimethylpent-4-enoate is sourced from PubChem (CID 162724423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).