(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal

C16H22O3 — CID 10706614

IUPAC(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
SMILESCCC(=O)CC[C@@](C)(C=O)COCc1ccccc1
InChIInChI=1S/C16H22O3/c1-3-15(18)9-10-16(2,12-17)13-19-11-14-7-5-4-6-8-14/h4-8,12H,3,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyBPUYYECSJDXLJY-INIZCTEOSA-N
MW262.35 g/mol
LogP3.17
Rot. Bonds9

About (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal

(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal (PubChem CID 10706614) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal.

Molecular Properties

Compound Name(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
PubChem CID10706614
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal
SMILESCCC(=O)CC[C@@](C)(C=O)COCc1ccccc1
InChIInChI=1S/C16H22O3/c1-3-15(18)9-10-16(2,12-17)13-19-11-14-7-5-4-6-8-14/h4-8,12H,3,9-11,13H2,1-2H3/t16-/m0/s1
InChIKeyBPUYYECSJDXLJY-INIZCTEOSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
2-amino-2-(ethoxymethyl)-3-phenylmethoxypropanal
CID 90754455
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
6-phenylmethoxyoctan-3-one
CID 163975632
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
1-phenylmethoxyhexane-3,4-dione
CID 561127
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal?
The IUPAC name of (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal (CID 10706614) is (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal.
What is the SMILES notation for (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal?
The canonical SMILES for (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal is CCC(=O)CC[C@@](C)(C=O)COCc1ccccc1.
What is the InChIKey of (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal?
The InChIKey is BPUYYECSJDXLJY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-15(18)9-10-16(2,12-17)13-19-11-14-7-5-4-6-8-14/h4-8,12H,3,9-11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal?
(2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal has a molecular weight of 262.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-5-oxo-2-(phenylmethoxymethyl)heptanal is sourced from PubChem (CID 10706614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).