2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate

C15H28O3 — CID 87886332

IUPAC2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate
SMILESCC(C)=C(C(=O)OCCO)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(2)12(13(17)18-9-8-16)15(6,7)10-14(3,4)5/h16H,8-10H2,1-7H3
InChIKeyHEXUODAMWIRGRK-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.32
Rot. Bonds5

About 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate

2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate (PubChem CID 87886332) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate
PubChem CID87886332
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate
SMILESCC(C)=C(C(=O)OCCO)C(C)(C)CC(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(2)12(13(17)18-9-8-16)15(6,7)10-14(3,4)5/h16H,8-10H2,1-7H3
InChIKeyHEXUODAMWIRGRK-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate?
The IUPAC name of 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate (CID 87886332) is 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate.
What is the SMILES notation for 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate?
The canonical SMILES for 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate is CC(C)=C(C(=O)OCCO)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate?
The InChIKey is HEXUODAMWIRGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(2)12(13(17)18-9-8-16)15(6,7)10-14(3,4)5/h16H,8-10H2,1-7H3.
What are the key properties of 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate?
2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate has a molecular weight of 256.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3,3,5,5-tetramethyl-2-propan-2-ylidenehexanoate is sourced from PubChem (CID 87886332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).