(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal

C9H16O3 — CID 130231045

IUPAC(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal
SMILESCC(C)C[C@H](C=O)O[C@@H](C)C=O
InChIInChI=1S/C9H16O3/c1-7(2)4-9(6-11)12-8(3)5-10/h5-9H,4H2,1-3H3/t8-,9+/m0/s1
InChIKeyVYDXLYDDNBMHAW-DTWKUNHWSA-N
MW172.22 g/mol
LogP1.20
Rot. Bonds6

About (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal

(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal (PubChem CID 130231045) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal
PubChem CID130231045
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal
SMILESCC(C)C[C@H](C=O)O[C@@H](C)C=O
InChIInChI=1S/C9H16O3/c1-7(2)4-9(6-11)12-8(3)5-10/h5-9H,4H2,1-3H3/t8-,9+/m0/s1
InChIKeyVYDXLYDDNBMHAW-DTWKUNHWSA-N
XLogP1.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal?
The IUPAC name of (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal (CID 130231045) is (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal.
What is the SMILES notation for (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal?
The canonical SMILES for (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal is CC(C)C[C@H](C=O)O[C@@H](C)C=O.
What is the InChIKey of (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal?
The InChIKey is VYDXLYDDNBMHAW-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)4-9(6-11)12-8(3)5-10/h5-9H,4H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal?
(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal has a molecular weight of 172.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal is sourced from PubChem (CID 130231045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).