methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate

C18H36O2 — CID 89205198

IUPACmethyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
SMILESCCC[C@@](C)(CC)C(C)(CC(C)(CC)CC)C(=O)OC
InChIInChI=1S/C18H36O2/c1-9-13-17(6,12-4)18(7,15(19)20-8)14-16(5,10-2)11-3/h9-14H2,1-8H3/t17-,18?/m1/s1
InChIKeyKCGJUWQJUIDJAD-QNSVNVJESA-N
MW284.48 g/mol
LogP5.60
Rot. Bonds9

About methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate

methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate (PubChem CID 89205198) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
PubChem CID89205198
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
SMILESCCC[C@@](C)(CC)C(C)(CC(C)(CC)CC)C(=O)OC
InChIInChI=1S/C18H36O2/c1-9-13-17(6,12-4)18(7,15(19)20-8)14-16(5,10-2)11-3/h9-14H2,1-8H3/t17-,18?/m1/s1
InChIKeyKCGJUWQJUIDJAD-QNSVNVJESA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,4-diethyl-4-methyl-2-(2-methylbutan-2-yl)hexanoate
CID 121299130
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-amino-2-ethylpentanoate
CID 88885307
methyl 2-(hydroxyamino)-2-methylpentanoate
CID 131859710
methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
CID 90212477
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate
CID 153324326
methane;methyl 2,2-dimethylbutanoate
CID 161256043
naphthalen-1-ylmethyl 4-ethyl-2,4-dimethyl-2-(3-methylpentan-3-yl)hexanoate
CID 123632756
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate?
The IUPAC name of methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate (CID 89205198) is methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate.
What is the SMILES notation for methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate?
The canonical SMILES for methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate is CCC[C@@](C)(CC)C(C)(CC(C)(CC)CC)C(=O)OC.
What is the InChIKey of methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate?
The InChIKey is KCGJUWQJUIDJAD-QNSVNVJESA-N. The full InChI is InChI=1S/C18H36O2/c1-9-13-17(6,12-4)18(7,15(19)20-8)14-16(5,10-2)11-3/h9-14H2,1-8H3/t17-,18?/m1/s1.
What are the key properties of methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate?
methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate has a molecular weight of 284.48 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate is sourced from PubChem (CID 89205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).