1,2-bis(2-ethylhexyl)-3-nonylbenzene

C31H56 — CID 91541157

IUPAC1,2-bis(2-ethylhexyl)-3-nonylbenzene
SMILESCCCCCCCCCc1cccc(CC(CC)CCCC)c1CC(CC)CCCC
InChIInChI=1S/C31H56/c1-6-11-14-15-16-17-18-22-29-23-19-24-30(25-27(9-4)20-12-7-2)31(29)26-28(10-5)21-13-8-3/h19,23-24,27-28H,6-18,20-22,25-26H2,1-5H3
InChIKeyPFYUUPMUGBSYIH-UHFFFAOYSA-N
MW428.79 g/mol
LogP10.50
Rot. Bonds20

About 1,2-bis(2-ethylhexyl)-3-nonylbenzene

1,2-bis(2-ethylhexyl)-3-nonylbenzene (PubChem CID 91541157) has the molecular formula C31H56 and a molecular weight of 428.79 g/mol. Its IUPAC name is 1,2-bis(2-ethylhexyl)-3-nonylbenzene.

Molecular Properties

Compound Name1,2-bis(2-ethylhexyl)-3-nonylbenzene
PubChem CID91541157
Molecular FormulaC31H56
Molecular Weight428.79 g/mol
Exact Mass428.44
IUPAC Name1,2-bis(2-ethylhexyl)-3-nonylbenzene
SMILESCCCCCCCCCc1cccc(CC(CC)CCCC)c1CC(CC)CCCC
InChIInChI=1S/C31H56/c1-6-11-14-15-16-17-18-22-29-23-19-24-30(25-27(9-4)20-12-7-2)31(29)26-28(10-5)21-13-8-3/h19,23-24,27-28H,6-18,20-22,25-26H2,1-5H3
InChIKeyPFYUUPMUGBSYIH-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-bis(2-ethylhexyl)-3-nonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,3-dioctyl-2-propylbenzene
CID 90707443
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dihexyl-3-methylbenzene
CID 15920121
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-ethylhexyl)-3-nonylbenzene?
The IUPAC name of 1,2-bis(2-ethylhexyl)-3-nonylbenzene (CID 91541157) is 1,2-bis(2-ethylhexyl)-3-nonylbenzene.
What is the SMILES notation for 1,2-bis(2-ethylhexyl)-3-nonylbenzene?
The canonical SMILES for 1,2-bis(2-ethylhexyl)-3-nonylbenzene is CCCCCCCCCc1cccc(CC(CC)CCCC)c1CC(CC)CCCC.
What is the InChIKey of 1,2-bis(2-ethylhexyl)-3-nonylbenzene?
The InChIKey is PFYUUPMUGBSYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56/c1-6-11-14-15-16-17-18-22-29-23-19-24-30(25-27(9-4)20-12-7-2)31(29)26-28(10-5)21-13-8-3/h19,23-24,27-28H,6-18,20-22,25-26H2,1-5H3.
What are the key properties of 1,2-bis(2-ethylhexyl)-3-nonylbenzene?
1,2-bis(2-ethylhexyl)-3-nonylbenzene has a molecular weight of 428.79 g/mol, XLogP of 10.50, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-ethylhexyl)-3-nonylbenzene is sourced from PubChem (CID 91541157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).