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

C9H12O3 — CID 101231233

IUPAC(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal
SMILESC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C9H12O3/c1-7(4-6-10)9(2)5-3-8(11)12-9/h3,5-7H,4H2,1-2H3/t7-,9-/m1/s1
InChIKeyCNOKQJHJJGVRIT-VXNVDRBHSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

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

(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal (PubChem CID 101231233) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal
PubChem CID101231233
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal
SMILESC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C9H12O3/c1-7(4-6-10)9(2)5-3-8(11)12-9/h3,5-7H,4H2,1-2H3/t7-,9-/m1/s1
InChIKeyCNOKQJHJJGVRIT-VXNVDRBHSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-methyl-3-[(2R)-5-oxo-2H-furan-2-yl]pentanal
CID 88041662
5-Methyl-5-(2-methyl-5-oxooxolan-3-yl)furan-2-one
CID 85757337
4-Methyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
CID 12166820
methyl (2R)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-4-oxobutanoate
CID 12184145
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
CID 101231234
(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanal
CID 101231240
(3R)-3-[(2S)-2-ethyl-5-oxofuran-2-yl]butanal
CID 101231241
(2R,3S)-2-chloro-3-[(2R)-2-methyl-5-oxofuran-2-yl]butanal
CID 101375391
3-[(2R)-2-methyl-5-oxofuran-2-yl]propanal
CID 101897150
(E)-4-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]but-2-enal
CID 133633108
(2R)-2-[[(2R)-2,4-diethyl-5-oxofuran-2-yl]methyl]butanal
CID 134969390
(3S)-4-methyl-3-[(2R)-2-methyl-5-oxofuran-2-yl]pentanal
CID 134997341

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal?
The IUPAC name of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal (CID 101231233) is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal.
What is the SMILES notation for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal?
The canonical SMILES for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal is C[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]butanal?
The InChIKey is CNOKQJHJJGVRIT-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(4-6-10)9(2)5-3-8(11)12-9/h3,5-7H,4H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal?
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]butanal has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 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]butanal is sourced from PubChem (CID 101231233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).