2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate

C13H26O4 — CID 151891886

IUPAC2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
SMILESCCC(C)(CCC(C)C)C(=O)OCC(O)CO
InChIInChI=1S/C13H26O4/c1-5-13(4,7-6-10(2)3)12(16)17-9-11(15)8-14/h10-11,14-15H,5-9H2,1-4H3
InChIKeySQXDPFIPTNAVQR-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.74
Rot. Bonds8

About 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate

2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate (PubChem CID 151891886) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
PubChem CID151891886
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate
SMILESCCC(C)(CCC(C)C)C(=O)OCC(O)CO
InChIInChI=1S/C13H26O4/c1-5-13(4,7-6-10(2)3)12(16)17-9-11(15)8-14/h10-11,14-15H,5-9H2,1-4H3
InChIKeySQXDPFIPTNAVQR-UHFFFAOYSA-N
XLogP1.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate (CID 151891886) is 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate is CCC(C)(CCC(C)C)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate?
The InChIKey is SQXDPFIPTNAVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-13(4,7-6-10(2)3)12(16)17-9-11(15)8-14/h10-11,14-15H,5-9H2,1-4H3.
What are the key properties of 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate?
2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate has a molecular weight of 246.35 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-ethyl-2,5-dimethylhexanoate is sourced from PubChem (CID 151891886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).