2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate

C15H30O4 — CID 89277023

IUPAC2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CO)C(C)(C)C
InChIInChI=1S/C15H30O4/c1-13(2,3)10-15(7,14(4,5)6)12(18)19-9-11(17)8-16/h11,16-17H,8-10H2,1-7H3
InChIKeyDTVWDFIRYGHODY-UHFFFAOYSA-N
MW274.40 g/mol
LogP2.37
Rot. Bonds5

About 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate

2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 89277023) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID89277023
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CO)C(C)(C)C
InChIInChI=1S/C15H30O4/c1-13(2,3)10-15(7,14(4,5)6)12(18)19-9-11(17)8-16/h11,16-17H,8-10H2,1-7H3
InChIKeyDTVWDFIRYGHODY-UHFFFAOYSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.37
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-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 89277023) is 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(O)CO)C(C)(C)C.
What is the InChIKey of 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is DTVWDFIRYGHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-13(2,3)10-15(7,14(4,5)6)12(18)19-9-11(17)8-16/h11,16-17H,8-10H2,1-7H3.
What are the key properties of 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 274.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89277023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).