2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid

C9H16O5 — CID 58321162

IUPAC2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
SMILESCCC(CO)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H16O5/c1-3-6(4-10)7(9(13)14)5(2)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyTUJCNMMRPPNLCU-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.43
Rot. Bonds6

About 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid

2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid (PubChem CID 58321162) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
PubChem CID58321162
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid
SMILESCCC(CO)C(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H16O5/c1-3-6(4-10)7(9(13)14)5(2)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyTUJCNMMRPPNLCU-UHFFFAOYSA-N
XLogP0.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid?
The IUPAC name of 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid (CID 58321162) is 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid.
What is the SMILES notation for 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid?
The canonical SMILES for 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid is CCC(CO)C(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid?
The InChIKey is TUJCNMMRPPNLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-3-6(4-10)7(9(13)14)5(2)8(11)12/h5-7,10H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid?
2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid has a molecular weight of 204.22 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yl)-3-methylbutanedioic acid is sourced from PubChem (CID 58321162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).