(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal

C14H20O2 — CID 25098803

IUPAC(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
SMILESC[C@H](COCc1ccccc1)[C@@H](C)CC=O
InChIInChI=1S/C14H20O2/c1-12(8-9-15)13(2)10-16-11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGGGBMCAZWDVLIM-QWHCGFSZSA-N
MW220.31 g/mol
LogP3.06
Rot. Bonds7

About (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal

(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal (PubChem CID 25098803) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
PubChem CID25098803
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
SMILESC[C@H](COCc1ccccc1)[C@@H](C)CC=O
InChIInChI=1S/C14H20O2/c1-12(8-9-15)13(2)10-16-11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGGGBMCAZWDVLIM-QWHCGFSZSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.06
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

(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
(5-acetyloxy-6-methyl-1-oxo-7-phenylmethoxyheptan-3-yl) acetate
CID 143972019
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methanol;3-phenylmethoxybutanal
CID 170758415
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal?
The IUPAC name of (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal (CID 25098803) is (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal?
The canonical SMILES for (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal is C[C@H](COCc1ccccc1)[C@@H](C)CC=O.
What is the InChIKey of (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal?
The InChIKey is GGGBMCAZWDVLIM-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(8-9-15)13(2)10-16-11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal?
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal has a molecular weight of 220.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal is sourced from PubChem (CID 25098803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).