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

C11H16O3 — CID 101231234

IUPAC(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
SMILESCCC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-3-4-9(6-8-12)11(2)7-5-10(13)14-11/h5,7-9H,3-4,6H2,1-2H3/t9-,11-/m1/s1
InChIKeyRSZXPQUNONDBCT-MWLCHTKSSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds5

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

(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal (PubChem CID 101231234) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
PubChem CID101231234
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal
SMILESCCC[C@H](CC=O)[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C11H16O3/c1-3-4-9(6-8-12)11(2)7-5-10(13)14-11/h5,7-9H,3-4,6H2,1-2H3/t9-,11-/m1/s1
InChIKeyRSZXPQUNONDBCT-MWLCHTKSSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
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

preclavulone lactone I
CID 5283237
Preclavulone lactone II
CID 5283238
(Z)-2-methyl-3-[(2S,3S,4S)-4-methyl-3-[(Z)-3-methyl-4-oxopent-2-enyl]-5-oxooxolan-2-yl]prop-2-enal
CID 101663346
(3S)-4-methyl-3-[(2R)-5-oxo-2H-furan-2-yl]pentanal
CID 88041662
methyl (2R)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-4-oxobutanoate
CID 12184145
(R)-5-methyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277938
(R)-5-ethyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277939
(R)-5-((R)-2-oxoheptan-4-yl)-5-propylfuran-2(5H)-one
CID 86277940
(R)-5-ethyl-3-methyl-5-((R)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277942
(R)-5-ethyl-5-((R)-2-methyl-6-oxoheptan-4-yl)furan-2(5H)-one
CID 86277954
(R)-5-methyl-5-((S)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277978
(R)-5-ethyl-5-((S)-2-oxoheptan-4-yl)furan-2(5H)-one
CID 86277979

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal?
The IUPAC name of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal (CID 101231234) is (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal.
What is the SMILES notation for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal?
The canonical SMILES for (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal is CCC[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]hexanal?
The InChIKey is RSZXPQUNONDBCT-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-9(6-8-12)11(2)7-5-10(13)14-11/h5,7-9H,3-4,6H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal?
(3R)-3-[(2S)-2-methyl-5-oxofuran-2-yl]hexanal has a molecular weight of 196.25 g/mol, XLogP of 1.86, 5 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]hexanal is sourced from PubChem (CID 101231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).