[(2S)-2-ethyl-3-methylbutyl]benzene

C13H20 — CID 59911229

IUPAC[(2S)-2-ethyl-3-methylbutyl]benzene
SMILESCC[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C13H20/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t13-/m0/s1
InChIKeySOMLQFCPNKZATE-ZDUSSCGKSA-N
MW176.30 g/mol
LogP3.91
Rot. Bonds4

About [(2S)-2-ethyl-3-methylbutyl]benzene

[(2S)-2-ethyl-3-methylbutyl]benzene (PubChem CID 59911229) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is [(2S)-2-ethyl-3-methylbutyl]benzene.

Molecular Properties

Compound Name[(2S)-2-ethyl-3-methylbutyl]benzene
PubChem CID59911229
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name[(2S)-2-ethyl-3-methylbutyl]benzene
SMILESCC[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C13H20/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t13-/m0/s1
InChIKeySOMLQFCPNKZATE-ZDUSSCGKSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-3-methylbutyl]benzene?
The IUPAC name of [(2S)-2-ethyl-3-methylbutyl]benzene (CID 59911229) is [(2S)-2-ethyl-3-methylbutyl]benzene.
What is the SMILES notation for [(2S)-2-ethyl-3-methylbutyl]benzene?
The canonical SMILES for [(2S)-2-ethyl-3-methylbutyl]benzene is CC[C@@H](Cc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-2-ethyl-3-methylbutyl]benzene?
The InChIKey is SOMLQFCPNKZATE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20/c1-4-13(11(2)3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-2-ethyl-3-methylbutyl]benzene?
[(2S)-2-ethyl-3-methylbutyl]benzene has a molecular weight of 176.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-3-methylbutyl]benzene is sourced from PubChem (CID 59911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).