(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate

C12H24O3 — CID 522537

IUPAC(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate
SMILESCCCC(O)C(CC)COC(=O)C(C)C
InChIInChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyQQRIGCXMIPFTKR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds7

About (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate

(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate (PubChem CID 522537) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate
PubChem CID522537
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate
SMILESCCCC(O)C(CC)COC(=O)C(C)C
InChIInChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3
InChIKeyQQRIGCXMIPFTKR-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate?
The IUPAC name of (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate (CID 522537) is (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate.
What is the SMILES notation for (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate?
The canonical SMILES for (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate is CCCC(O)C(CC)COC(=O)C(C)C.
What is the InChIKey of (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate?
The InChIKey is QQRIGCXMIPFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3.
What are the key properties of (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate?
(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-hydroxyhexyl) 2-methylpropanoate is sourced from PubChem (CID 522537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).