(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal

C14H18O3 — CID 102575982

IUPAC(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
SMILESCC(C)C(=O)C[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)14(16)8-13(9-15)17-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyRAYPJMAKFSQRNP-ZDUSSCGKSA-N
MW234.29 g/mol
LogP2.39
Rot. Bonds7

About (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal

(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal (PubChem CID 102575982) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal.

Molecular Properties

Compound Name(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
PubChem CID102575982
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
SMILESCC(C)C(=O)C[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-11(2)14(16)8-13(9-15)17-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyRAYPJMAKFSQRNP-ZDUSSCGKSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.39
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

(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
methanol;3-phenylmethoxybutanal
CID 170758415
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
CID 71504858
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal?
The IUPAC name of (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal (CID 102575982) is (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal.
What is the SMILES notation for (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal?
The canonical SMILES for (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal is CC(C)C(=O)C[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal?
The InChIKey is RAYPJMAKFSQRNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(2)14(16)8-13(9-15)17-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal?
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal has a molecular weight of 234.29 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal is sourced from PubChem (CID 102575982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).