1-ethyl-2-hexyl-3-propan-2-ylbenzene

C17H28 — CID 141013898

IUPAC1-ethyl-2-hexyl-3-propan-2-ylbenzene
SMILESCCCCCCc1c(CC)cccc1C(C)C
InChIInChI=1S/C17H28/c1-5-7-8-9-12-17-15(6-2)11-10-13-16(17)14(3)4/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyZAARFYSHOFTMEC-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.50
Rot. Bonds7

About 1-ethyl-2-hexyl-3-propan-2-ylbenzene

1-ethyl-2-hexyl-3-propan-2-ylbenzene (PubChem CID 141013898) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-propan-2-ylbenzene
PubChem CID141013898
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-ethyl-2-hexyl-3-propan-2-ylbenzene
SMILESCCCCCCc1c(CC)cccc1C(C)C
InChIInChI=1S/C17H28/c1-5-7-8-9-12-17-15(6-2)11-10-13-16(17)14(3)4/h10-11,13-14H,5-9,12H2,1-4H3
InChIKeyZAARFYSHOFTMEC-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-propan-2-yl-3-propylbenzene
CID 173336292
1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1-fluoro-2-pentyl-3-propan-2-ylbenzene
CID 173336304
1-chloro-2-pentyl-3-propan-2-ylbenzene
CID 173336336
3-ethyl-2-octylphenol
CID 66867297
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
1,2-dibutyl-3-dodecylbenzene
CID 91050964

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-propan-2-ylbenzene?
The IUPAC name of 1-ethyl-2-hexyl-3-propan-2-ylbenzene (CID 141013898) is 1-ethyl-2-hexyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-ethyl-2-hexyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-ethyl-2-hexyl-3-propan-2-ylbenzene is CCCCCCc1c(CC)cccc1C(C)C.
What is the InChIKey of 1-ethyl-2-hexyl-3-propan-2-ylbenzene?
The InChIKey is ZAARFYSHOFTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-5-7-8-9-12-17-15(6-2)11-10-13-16(17)14(3)4/h10-11,13-14H,5-9,12H2,1-4H3.
What are the key properties of 1-ethyl-2-hexyl-3-propan-2-ylbenzene?
1-ethyl-2-hexyl-3-propan-2-ylbenzene has a molecular weight of 232.41 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-propan-2-ylbenzene is sourced from PubChem (CID 141013898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).