3-methylbutyl 2,3-dihydroxypropanoate

C8H16O4 — CID 87068414

IUPAC3-methylbutyl 2,3-dihydroxypropanoate
SMILESCC(C)CCOC(=O)C(O)CO
InChIInChI=1S/C8H16O4/c1-6(2)3-4-12-8(11)7(10)5-9/h6-7,9-10H,3-5H2,1-2H3
InChIKeyNYNXXVNDKIPRQQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.07
Rot. Bonds5

About 3-methylbutyl 2,3-dihydroxypropanoate

3-methylbutyl 2,3-dihydroxypropanoate (PubChem CID 87068414) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-methylbutyl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Name3-methylbutyl 2,3-dihydroxypropanoate
PubChem CID87068414
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-methylbutyl 2,3-dihydroxypropanoate
SMILESCC(C)CCOC(=O)C(O)CO
InChIInChI=1S/C8H16O4/c1-6(2)3-4-12-8(11)7(10)5-9/h6-7,9-10H,3-5H2,1-2H3
InChIKeyNYNXXVNDKIPRQQ-UHFFFAOYSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
4-hydroxybutyl 2,3-dihydroxypropanoate
CID 141224989
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
3-methylbutyl acetate;oxophosphanium
CID 159706016
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,3-dihydroxypropanoate?
The IUPAC name of 3-methylbutyl 2,3-dihydroxypropanoate (CID 87068414) is 3-methylbutyl 2,3-dihydroxypropanoate.
What is the SMILES notation for 3-methylbutyl 2,3-dihydroxypropanoate?
The canonical SMILES for 3-methylbutyl 2,3-dihydroxypropanoate is CC(C)CCOC(=O)C(O)CO.
What is the InChIKey of 3-methylbutyl 2,3-dihydroxypropanoate?
The InChIKey is NYNXXVNDKIPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(2)3-4-12-8(11)7(10)5-9/h6-7,9-10H,3-5H2,1-2H3.
What are the key properties of 3-methylbutyl 2,3-dihydroxypropanoate?
3-methylbutyl 2,3-dihydroxypropanoate has a molecular weight of 176.21 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,3-dihydroxypropanoate is sourced from PubChem (CID 87068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).