(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal

C13H16O2 — CID 102367867

IUPAC(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
SMILESCc1ccc(C(=O)CC[C@@H](C)C=O)cc1
InChIInChI=1S/C13H16O2/c1-10-3-6-12(7-4-10)13(15)8-5-11(2)9-14/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m1/s1
InChIKeyNXVXLLJYULBEHI-LLVKDONJSA-N
MW204.27 g/mol
LogP2.79
Rot. Bonds5

About (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal

(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal (PubChem CID 102367867) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal.

Molecular Properties

Compound Name(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
PubChem CID102367867
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
SMILESCc1ccc(C(=O)CC[C@@H](C)C=O)cc1
InChIInChI=1S/C13H16O2/c1-10-3-6-12(7-4-10)13(15)8-5-11(2)9-14/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m1/s1
InChIKeyNXVXLLJYULBEHI-LLVKDONJSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.79
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

ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate
CID 102367869
2-methyl-6-oxo-6-phenylhexanal
CID 57034938
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
3-[di(propan-2-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 174749229
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
[3-(4-methylphenyl)-3-oxopropyl]-propan-2-ylazanium chloride
CID 139084674
5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
CID 102062575
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295011
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal?
The IUPAC name of (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal (CID 102367867) is (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal.
What is the SMILES notation for (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal?
The canonical SMILES for (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal is Cc1ccc(C(=O)CC[C@@H](C)C=O)cc1.
What is the InChIKey of (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal?
The InChIKey is NXVXLLJYULBEHI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-3-6-12(7-4-10)13(15)8-5-11(2)9-14/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal?
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal has a molecular weight of 204.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal is sourced from PubChem (CID 102367867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).