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

C10H14O3 — CID 52921061

IUPAC(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal
SMILESCC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C10H14O3/c1-3-8(5-7-11)10(2)6-4-9(12)13-10/h4,6-8H,3,5H2,1-2H3/t8-,10-/m1/s1
InChIKeySNVZVYXNBUVBJK-PSASIEDQSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds4

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

(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal (PubChem CID 52921061) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal
PubChem CID52921061
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal
SMILESCC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C10H14O3/c1-3-8(5-7-11)10(2)6-4-9(12)13-10/h4,6-8H,3,5H2,1-2H3/t8-,10-/m1/s1
InChIKeySNVZVYXNBUVBJK-PSASIEDQSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
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 (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal?
The IUPAC name of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal (CID 52921061) is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal.
What is the SMILES notation for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal?
The canonical SMILES for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal is CC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal?
The InChIKey is SNVZVYXNBUVBJK-PSASIEDQSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-8(5-7-11)10(2)6-4-9(12)13-10/h4,6-8H,3,5H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal?
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal has a molecular weight of 182.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]pentanal is sourced from PubChem (CID 52921061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).