1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate

C9H18O4 — CID 88594722

IUPAC1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC(CO)CO
InChIInChI=1S/C9H18O4/c1-6(2)7(3)9(12)13-8(4-10)5-11/h6-8,10-11H,4-5H2,1-3H3
InChIKeyRDWPJNJHPKNZTN-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.17
Rot. Bonds5

About 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate

1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate (PubChem CID 88594722) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
PubChem CID88594722
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC(CO)CO
InChIInChI=1S/C9H18O4/c1-6(2)7(3)9(12)13-8(4-10)5-11/h6-8,10-11H,4-5H2,1-3H3
InChIKeyRDWPJNJHPKNZTN-UHFFFAOYSA-N
XLogP0.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
CID 123687139
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl] (2R)-2,3-dimethylbutanoate
CID 163608952
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 42605702
5-(1,3-dihydroxypropan-2-yloxy)-3-methyl-5-oxopentanoic acid
CID 175567598
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
CID 58443544
1,3-dihydroxypropan-2-yl 6-methylheptanoate
CID 175452103
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate
CID 87473933
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
CID 87472677
2-(dimethylamino)ethyl 2,3-dimethylbutanoate
CID 153241938
2-amino-N-(1,3-dihydroxypropan-2-yloxy)propanamide
CID 163415035

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate (CID 88594722) is 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate?
The InChIKey is RDWPJNJHPKNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-6(2)7(3)9(12)13-8(4-10)5-11/h6-8,10-11H,4-5H2,1-3H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate?
1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate has a molecular weight of 190.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate is sourced from PubChem (CID 88594722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).