butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate

C22H28O3 — CID 146714639

IUPACbutyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
SMILESCCCCOC(=O)[C@H](C)CC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C22H28O3/c1-5-6-11-25-22(24)16(3)13-21(23)17(4)18-9-10-19-12-15(2)7-8-20(19)14-18/h7-10,12,14,16-17H,5-6,11,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyRDEHGQAXUUUAJO-SJORKVTESA-N
MW340.46 g/mol
LogP5.19
Rot. Bonds8

About butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate

butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate (PubChem CID 146714639) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate.

Molecular Properties

Compound Namebutyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
PubChem CID146714639
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Namebutyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
SMILESCCCCOC(=O)[C@H](C)CC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C22H28O3/c1-5-6-11-25-22(24)16(3)13-21(23)17(4)18-9-10-19-12-15(2)7-8-20(19)14-18/h7-10,12,14,16-17H,5-6,11,13H2,1-4H3/t16-,17+/m1/s1
InChIKeyRDEHGQAXUUUAJO-SJORKVTESA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
(2S,5S)-5-(6-methylnaphthalen-2-yl)-4-oxo-2-propan-2-ylhexanoic acid
CID 148906960
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513

Frequently Asked Questions

What is the IUPAC name of butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate?
The IUPAC name of butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate (CID 146714639) is butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate.
What is the SMILES notation for butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate?
The canonical SMILES for butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate is CCCCOC(=O)[C@H](C)CC(=O)[C@@H](C)c1ccc2cc(C)ccc2c1.
What is the InChIKey of butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate?
The InChIKey is RDEHGQAXUUUAJO-SJORKVTESA-N. The full InChI is InChI=1S/C22H28O3/c1-5-6-11-25-22(24)16(3)13-21(23)17(4)18-9-10-19-12-15(2)7-8-20(19)14-18/h7-10,12,14,16-17H,5-6,11,13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate?
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate has a molecular weight of 340.46 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate is sourced from PubChem (CID 146714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).