2-ethylbutylbenzene;methane

C13H22 — CID 158777195

IUPAC2-ethylbutylbenzene;methane
SMILESC.CCC(CC)Cc1ccccc1
InChIInChI=1S/C12H18.CH4/c1-3-11(4-2)10-12-8-6-5-7-9-12;/h5-9,11H,3-4,10H2,1-2H3;1H4
InChIKeyIQPOBJKBTOLEBW-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.30
Rot. Bonds4

About 2-ethylbutylbenzene;methane

2-ethylbutylbenzene;methane (PubChem CID 158777195) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-ethylbutylbenzene;methane.

Molecular Properties

Compound Name2-ethylbutylbenzene;methane
PubChem CID158777195
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-ethylbutylbenzene;methane
SMILESC.CCC(CC)Cc1ccccc1
InChIInChI=1S/C12H18.CH4/c1-3-11(4-2)10-12-8-6-5-7-9-12;/h5-9,11H,3-4,10H2,1-2H3;1H4
InChIKeyIQPOBJKBTOLEBW-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2R)-2-benzylbutan-1-amine
CID 42325983
3-benzylpentanoic acid
CID 57185920
2-benzyl-N-propan-2-ylbutan-1-amine
CID 62528668
2-benzylbutane-1-sulfonamide
CID 68809257
4-benzyl-2-ethylhexane-1,6-diol
CID 141380082
2-iodobutylbenzene
CID 11196235
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165
[(2R,5R)-5-ethyl-2-methyloctyl]benzene
CID 3085733
(4-ethyl-1-phenylhexan-2-yl)hydrazine
CID 105195385
tribenzyl(ethyl)phosphanium
CID 23415376
2-benzyltetradecylbenzene
CID 22920205
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutylbenzene;methane?
The IUPAC name of 2-ethylbutylbenzene;methane (CID 158777195) is 2-ethylbutylbenzene;methane.
What is the SMILES notation for 2-ethylbutylbenzene;methane?
The canonical SMILES for 2-ethylbutylbenzene;methane is C.CCC(CC)Cc1ccccc1.
What is the InChIKey of 2-ethylbutylbenzene;methane?
The InChIKey is IQPOBJKBTOLEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.CH4/c1-3-11(4-2)10-12-8-6-5-7-9-12;/h5-9,11H,3-4,10H2,1-2H3;1H4.
What are the key properties of 2-ethylbutylbenzene;methane?
2-ethylbutylbenzene;methane has a molecular weight of 178.32 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutylbenzene;methane is sourced from PubChem (CID 158777195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).