ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate

C10H18O4 — CID 134939736

IUPACethyl (2R,3R)-3-formyl-2-hydroxyheptanoate
SMILESCCCC[C@@H](C=O)[C@@H](O)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-5-6-8(7-11)9(12)10(13)14-4-2/h7-9,12H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyNOJIHCVOQBUEDD-DTWKUNHWSA-N
MW202.25 g/mol
LogP0.92
Rot. Bonds7

About ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate

ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate (PubChem CID 134939736) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-formyl-2-hydroxyheptanoate
PubChem CID134939736
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (2R,3R)-3-formyl-2-hydroxyheptanoate
SMILESCCCC[C@@H](C=O)[C@@H](O)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-5-6-8(7-11)9(12)10(13)14-4-2/h7-9,12H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyNOJIHCVOQBUEDD-DTWKUNHWSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-3-pentylbutanedioic acid
CID 44423275
methyl (2S,3R)-3-cyclohexyl-2,3-dihydroxypropanoate
CID 23248822
Ethyl 3-cyclohexyl-2,3-dihydroxypropanoate
CID 14264412
ethyl (2S)-2-hydroxy-2-(2-oxocyclohexyl)acetate
CID 58839417
dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
CID 90049974
Siegesbeckin A
CID 171121102
Siegesbeckin C
CID 171121104
Siegesbeckin E
CID 171121106
Ethyl 2-hydroxy-2-(2-oxocyclohexyl)acetate
CID 13600660
Butanedioic acid, 2,3-dihydroxy-2-(3-methylbutyl)-, dimethyl ester
CID 560779
Ethyl 3-cyclohexyl-2-hydroxy-3-oxopropanoate
CID 13301808
ethyl (2R)-2-hydroxy-2-[(1S)-2-oxocyclohexyl]acetate
CID 13600661

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate?
The IUPAC name of ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate (CID 134939736) is ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate.
What is the SMILES notation for ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate?
The canonical SMILES for ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate is CCCC[C@@H](C=O)[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate?
The InChIKey is NOJIHCVOQBUEDD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-5-6-8(7-11)9(12)10(13)14-4-2/h7-9,12H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate?
ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate has a molecular weight of 202.25 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-formyl-2-hydroxyheptanoate is sourced from PubChem (CID 134939736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).