(2S,4S)-2-methyl-4-phenylmethoxypentanal

C13H18O2 — CID 10632107

IUPAC(2S,4S)-2-methyl-4-phenylmethoxypentanal
SMILESC[C@H](C=O)C[C@H](C)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(9-14)8-12(2)15-10-13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWRVRCBKYCISVKP-RYUDHWBXSA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds6

About (2S,4S)-2-methyl-4-phenylmethoxypentanal

(2S,4S)-2-methyl-4-phenylmethoxypentanal (PubChem CID 10632107) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-phenylmethoxypentanal.

Molecular Properties

Compound Name(2S,4S)-2-methyl-4-phenylmethoxypentanal
PubChem CID10632107
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2S,4S)-2-methyl-4-phenylmethoxypentanal
SMILESC[C@H](C=O)C[C@H](C)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-11(9-14)8-12(2)15-10-13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWRVRCBKYCISVKP-RYUDHWBXSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-methyl-4-phenylmethoxypentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
methanol;3-phenylmethoxybutanal
CID 170758415
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-phenylmethoxypentanal?
The IUPAC name of (2S,4S)-2-methyl-4-phenylmethoxypentanal (CID 10632107) is (2S,4S)-2-methyl-4-phenylmethoxypentanal.
What is the SMILES notation for (2S,4S)-2-methyl-4-phenylmethoxypentanal?
The canonical SMILES for (2S,4S)-2-methyl-4-phenylmethoxypentanal is C[C@H](C=O)C[C@H](C)OCc1ccccc1.
What is the InChIKey of (2S,4S)-2-methyl-4-phenylmethoxypentanal?
The InChIKey is WRVRCBKYCISVKP-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18O2/c1-11(9-14)8-12(2)15-10-13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-2-methyl-4-phenylmethoxypentanal?
(2S,4S)-2-methyl-4-phenylmethoxypentanal has a molecular weight of 206.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-4-phenylmethoxypentanal is sourced from PubChem (CID 10632107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).