(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal

C8H14O3 — CID 118221655

IUPAC(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal
SMILESC[C@H](CO)C(=O)C(C)(C)C=O
InChIInChI=1S/C8H14O3/c1-6(4-9)7(11)8(2,3)5-10/h5-6,9H,4H2,1-3H3/t6-/m1/s1
InChIKeyWBLZGXCWDFYNIQ-ZCFIWIBFSA-N
MW158.20 g/mol
LogP0.41
Rot. Bonds4

About (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal

(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal (PubChem CID 118221655) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal.

Molecular Properties

Compound Name(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal
PubChem CID118221655
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal
SMILESC[C@H](CO)C(=O)C(C)(C)C=O
InChIInChI=1S/C8H14O3/c1-6(4-9)7(11)8(2,3)5-10/h5-6,9H,4H2,1-3H3/t6-/m1/s1
InChIKeyWBLZGXCWDFYNIQ-ZCFIWIBFSA-N
XLogP0.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal?
The IUPAC name of (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal (CID 118221655) is (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal.
What is the SMILES notation for (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal?
The canonical SMILES for (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal is C[C@H](CO)C(=O)C(C)(C)C=O.
What is the InChIKey of (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal?
The InChIKey is WBLZGXCWDFYNIQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(4-9)7(11)8(2,3)5-10/h5-6,9H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal?
(4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal has a molecular weight of 158.20 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-hydroxy-2,2,4-trimethyl-3-oxopentanal is sourced from PubChem (CID 118221655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).