(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal

C14H20O3 — CID 135040857

IUPAC(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
SMILESC[C@@H](OCc1ccccc1)C(O)C(C)(C)C=O
InChIInChI=1S/C14H20O3/c1-11(13(16)14(2,3)10-15)17-9-12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t11-,13?/m1/s1
InChIKeyXDWPAOHJYMFSRA-JTDNENJMSA-N
MW236.31 g/mol
LogP2.18
Rot. Bonds6

About (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal

(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal (PubChem CID 135040857) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal.

Molecular Properties

Compound Name(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
PubChem CID135040857
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
SMILESC[C@@H](OCc1ccccc1)C(O)C(C)(C)C=O
InChIInChI=1S/C14H20O3/c1-11(13(16)14(2,3)10-15)17-9-12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t11-,13?/m1/s1
InChIKeyXDWPAOHJYMFSRA-JTDNENJMSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
4-hydroxy-2-phenylmethoxypentanal
CID 150721664
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
methanol;3-phenylmethoxybutanal
CID 170758415
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133

Frequently Asked Questions

What is the IUPAC name of (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal?
The IUPAC name of (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal (CID 135040857) is (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal.
What is the SMILES notation for (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal?
The canonical SMILES for (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal is C[C@@H](OCc1ccccc1)C(O)C(C)(C)C=O.
What is the InChIKey of (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal?
The InChIKey is XDWPAOHJYMFSRA-JTDNENJMSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(13(16)14(2,3)10-15)17-9-12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal?
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal has a molecular weight of 236.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal is sourced from PubChem (CID 135040857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).