ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene

C21H36O2 — CID 158350674

IUPACethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCOC(=O)[C@H](CC(C)C)C(C)C
InChIInChI=1S/C11H22O2.C10H14/c1-6-13-11(12)10(9(4)5)7-8(2)3;1-9(2)8-10-6-4-3-5-7-10/h8-10H,6-7H2,1-5H3;3-7,9H,8H2,1-2H3/t10-;/m1./s1
InChIKeyGSGUICJJRRBWES-HNCPQSOCSA-N
MW320.52 g/mol
LogP5.75
Rot. Bonds7

About ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene

ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene (PubChem CID 158350674) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene.

Molecular Properties

Compound Nameethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
PubChem CID158350674
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nameethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.CCOC(=O)[C@H](CC(C)C)C(C)C
InChIInChI=1S/C11H22O2.C10H14/c1-6-13-11(12)10(9(4)5)7-8(2)3;1-9(2)8-10-6-4-3-5-7-10/h8-10H,6-7H2,1-5H3;3-7,9H,8H2,1-2H3/t10-;/m1./s1
InChIKeyGSGUICJJRRBWES-HNCPQSOCSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene?
The IUPAC name of ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene (CID 158350674) is ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene.
What is the SMILES notation for ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene?
The canonical SMILES for ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene is CC(C)Cc1ccccc1.CCOC(=O)[C@H](CC(C)C)C(C)C.
What is the InChIKey of ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene?
The InChIKey is GSGUICJJRRBWES-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H22O2.C10H14/c1-6-13-11(12)10(9(4)5)7-8(2)3;1-9(2)8-10-6-4-3-5-7-10/h8-10H,6-7H2,1-5H3;3-7,9H,8H2,1-2H3/t10-;/m1./s1.
What are the key properties of ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene?
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene has a molecular weight of 320.52 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene is sourced from PubChem (CID 158350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).