2,3-dihydroxypropyl 4,4-dimethylpentanoate

C10H20O4 — CID 87838530

IUPAC2,3-dihydroxypropyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCC(O)CO
InChIInChI=1S/C10H20O4/c1-10(2,3)5-4-9(13)14-7-8(12)6-11/h8,11-12H,4-7H2,1-3H3
InChIKeyUSZRJGOEKLEGRW-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds5

About 2,3-dihydroxypropyl 4,4-dimethylpentanoate

2,3-dihydroxypropyl 4,4-dimethylpentanoate (PubChem CID 87838530) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4,4-dimethylpentanoate
PubChem CID87838530
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name2,3-dihydroxypropyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCC(O)CO
InChIInChI=1S/C10H20O4/c1-10(2,3)5-4-9(13)14-7-8(12)6-11/h8,11-12H,4-7H2,1-3H3
InChIKeyUSZRJGOEKLEGRW-UHFFFAOYSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxypropyl butanoate
CID 175822551
2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid
CID 175248867
2,3-dihydroxypropyl 4-oxopentanoate;hydrate
CID 87111192
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4,4-dimethylpentanoate?
The IUPAC name of 2,3-dihydroxypropyl 4,4-dimethylpentanoate (CID 87838530) is 2,3-dihydroxypropyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4,4-dimethylpentanoate?
The canonical SMILES for 2,3-dihydroxypropyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 4,4-dimethylpentanoate?
The InChIKey is USZRJGOEKLEGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-10(2,3)5-4-9(13)14-7-8(12)6-11/h8,11-12H,4-7H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 4,4-dimethylpentanoate?
2,3-dihydroxypropyl 4,4-dimethylpentanoate has a molecular weight of 204.27 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4,4-dimethylpentanoate is sourced from PubChem (CID 87838530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).