(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal

C11H16O3 — CID 134997341

IUPAC(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
SMILESCC(C)[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-8(2)9(5-7-12)11(3)6-4-10(13)14-11/h4,6-9H,5H2,1-3H3/t9-,11+/m0/s1
InChIKeyPOKFDUSCMLKILI-GXSJLCMTSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds4

About (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal

(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal (PubChem CID 134997341) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal.

Molecular Properties

Compound Name(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
PubChem CID134997341
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
SMILESCC(C)[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-8(2)9(5-7-12)11(3)6-4-10(13)14-11/h4,6-9H,5H2,1-3H3/t9-,11+/m0/s1
InChIKeyPOKFDUSCMLKILI-GXSJLCMTSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
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 (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal?
The IUPAC name of (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal (CID 134997341) is (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal.
What is the SMILES notation for (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal?
The canonical SMILES for (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal is CC(C)[C@H](CC=O)[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal?
The InChIKey is POKFDUSCMLKILI-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(2)9(5-7-12)11(3)6-4-10(13)14-11/h4,6-9H,5H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal?
(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal has a molecular weight of 196.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal is sourced from PubChem (CID 134997341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).