(2S,3R)-2,3-dimethyl-5-phenylpentanal

C13H18O — CID 88857677

IUPAC(2S,3R)-2,3-dimethyl-5-phenylpentanal
SMILESC[C@H](C=O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C13H18O/c1-11(12(2)10-14)8-9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyJCGDHMMNPFJXDX-VXGBXAGGSA-N
MW190.29 g/mol
LogP3.09
Rot. Bonds5

About (2S,3R)-2,3-dimethyl-5-phenylpentanal

(2S,3R)-2,3-dimethyl-5-phenylpentanal (PubChem CID 88857677) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-5-phenylpentanal.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-5-phenylpentanal
PubChem CID88857677
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(2S,3R)-2,3-dimethyl-5-phenylpentanal
SMILESC[C@H](C=O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C13H18O/c1-11(12(2)10-14)8-9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyJCGDHMMNPFJXDX-VXGBXAGGSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenylbutane-1,1-diol
CID 20647936
3,4-dimethylhexylbenzene
CID 72602417
(2S,3S)-2-methyl-5-phenyl-3-trimethylsilyloxypentanal
CID 102467698
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
(2S,3R)-2-methyl-5-phenyl-3-triethylsilyloxypentanal
CID 10590802
(2S)-2-benzyl-4-phenylbutanal
CID 58416977
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylpentanal
CID 53259150
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-5-phenylpentanal?
The IUPAC name of (2S,3R)-2,3-dimethyl-5-phenylpentanal (CID 88857677) is (2S,3R)-2,3-dimethyl-5-phenylpentanal.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-5-phenylpentanal?
The canonical SMILES for (2S,3R)-2,3-dimethyl-5-phenylpentanal is C[C@H](C=O)[C@H](C)CCc1ccccc1.
What is the InChIKey of (2S,3R)-2,3-dimethyl-5-phenylpentanal?
The InChIKey is JCGDHMMNPFJXDX-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O/c1-11(12(2)10-14)8-9-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-5-phenylpentanal?
(2S,3R)-2,3-dimethyl-5-phenylpentanal has a molecular weight of 190.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-5-phenylpentanal is sourced from PubChem (CID 88857677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).