(2S,3S)-3-methyl-2-phenylmethoxypentanal

C13H18O2 — CID 86607759

IUPAC(2S,3S)-3-methyl-2-phenylmethoxypentanal
SMILESCC[C@H](C)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyUXGPSIOOFCLJEC-WCQYABFASA-N
MW206.29 g/mol
LogP2.82
Rot. Bonds6

About (2S,3S)-3-methyl-2-phenylmethoxypentanal

(2S,3S)-3-methyl-2-phenylmethoxypentanal (PubChem CID 86607759) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-phenylmethoxypentanal.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-phenylmethoxypentanal
PubChem CID86607759
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name(2S,3S)-3-methyl-2-phenylmethoxypentanal
SMILESCC[C@H](C)[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3/t11-,13+/m0/s1
InChIKeyUXGPSIOOFCLJEC-WCQYABFASA-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'}

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Related Compounds

(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(E,2S,3R)-2,3-bis(phenylmethoxy)hept-4-enal
CID 102023534
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
(E,2S,3R)-5-methoxy-2,3-bis(phenylmethoxy)pent-4-enal
CID 11313391
(2S,3S)-2-[(2,6-difluorophenyl)methoxy]-3-methylpentanal
CID 131862169
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylmethoxypentanal
CID 11780450
butan-2-yloxymethylbenzene;ethane
CID 161043537

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-phenylmethoxypentanal?
The IUPAC name of (2S,3S)-3-methyl-2-phenylmethoxypentanal (CID 86607759) is (2S,3S)-3-methyl-2-phenylmethoxypentanal.
What is the SMILES notation for (2S,3S)-3-methyl-2-phenylmethoxypentanal?
The canonical SMILES for (2S,3S)-3-methyl-2-phenylmethoxypentanal is CC[C@H](C)[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-2-phenylmethoxypentanal?
The InChIKey is UXGPSIOOFCLJEC-WCQYABFASA-N. The full InChI is InChI=1S/C13H18O2/c1-3-11(2)13(9-14)15-10-12-7-5-4-6-8-12/h4-9,11,13H,3,10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-phenylmethoxypentanal?
(2S,3S)-3-methyl-2-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,3S)-3-methyl-2-phenylmethoxypentanal is sourced from PubChem (CID 86607759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).