(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal

C14H20O2 — CID 25112676

IUPAC(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
SMILESC[C@H](COCc1ccccc1)C[C@H](C)C=O
InChIInChI=1S/C14H20O2/c1-12(9-15)8-13(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
InChIKeyAZHHQVXMOQAVQL-STQMWFEESA-N
MW220.31 g/mol
LogP3.06
Rot. Bonds7

About (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal

(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal (PubChem CID 25112676) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal.

Molecular Properties

Compound Name(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
PubChem CID25112676
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
SMILESC[C@H](COCc1ccccc1)C[C@H](C)C=O
InChIInChI=1S/C14H20O2/c1-12(9-15)8-13(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
InChIKeyAZHHQVXMOQAVQL-STQMWFEESA-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

(2S,4R)-2,4-dimethyl-5-(phenylmethoxymethoxy)pentanal
CID 11139553
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(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
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
6-methyl-7-phenylmethoxyhept-2-en-4-ol
CID 57213229
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal?
The IUPAC name of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal (CID 25112676) is (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal.
What is the SMILES notation for (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal?
The canonical SMILES for (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal is C[C@H](COCc1ccccc1)C[C@H](C)C=O.
What is the InChIKey of (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal?
The InChIKey is AZHHQVXMOQAVQL-STQMWFEESA-N. The full InChI is InChI=1S/C14H20O2/c1-12(9-15)8-13(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 (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal?
(2S,4S)-2,4-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 (2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal is sourced from PubChem (CID 25112676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).