2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate

C15H26O5 — CID 173197441

IUPAC2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate
SMILESCC=C(C)C(=O)OC(CC(=O)OCCO)CC(C)(C)C
InChIInChI=1S/C15H26O5/c1-6-11(2)14(18)20-12(10-15(3,4)5)9-13(17)19-8-7-16/h6,12,16H,7-10H2,1-5H3
InChIKeyJQYLJEAHUDBNBJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.23
Rot. Bonds7

About 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate

2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate (PubChem CID 173197441) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate
PubChem CID173197441
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate
SMILESCC=C(C)C(=O)OC(CC(=O)OCCO)CC(C)(C)C
InChIInChI=1S/C15H26O5/c1-6-11(2)14(18)20-12(10-15(3,4)5)9-13(17)19-8-7-16/h6,12,16H,7-10H2,1-5H3
InChIKeyJQYLJEAHUDBNBJ-UHFFFAOYSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-2,2,5,5-tetramethyl-3-(2-methylbut-2-enoyloxy)hexanoic acid
CID 57219883
1-O-(6-butoxy-6-oxohexyl) 4-O-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] (E)-but-2-enedioate
CID 58280937
3-Methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 141260257
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153294117
[1,1,1,6-Tetrahydroxy-5,5-bis(hydroxymethyl)hexan-2-yl] 2-methylbut-2-enoate
CID 173518266
(1-Hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate
CID 174235200
6-[2-Hydroxy-4,4-dimethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-6-oxohexanoic acid
CID 174766841
6-(3-But-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid
CID 174788060

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate?
The IUPAC name of 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate (CID 173197441) is 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate.
What is the SMILES notation for 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate?
The canonical SMILES for 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate is CC=C(C)C(=O)OC(CC(=O)OCCO)CC(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate?
The InChIKey is JQYLJEAHUDBNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-11(2)14(18)20-12(10-15(3,4)5)9-13(17)19-8-7-16/h6,12,16H,7-10H2,1-5H3.
What are the key properties of 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate?
2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate has a molecular weight of 286.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate is sourced from PubChem (CID 173197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).