1,3-dioctyl-2-propylbenzene

C25H44 — CID 90707443

IUPAC1,3-dioctyl-2-propylbenzene
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1CCC
InChIInChI=1S/C25H44/c1-4-7-9-11-13-15-19-23-21-17-22-24(25(23)18-6-3)20-16-14-12-10-8-5-2/h17,21-22H,4-16,18-20H2,1-3H3
InChIKeyRYCRGYHIXYYOSJ-UHFFFAOYSA-N
MW344.63 g/mol
LogP8.45
Rot. Bonds16

About 1,3-dioctyl-2-propylbenzene

1,3-dioctyl-2-propylbenzene (PubChem CID 90707443) has the molecular formula C25H44 and a molecular weight of 344.63 g/mol. Its IUPAC name is 1,3-dioctyl-2-propylbenzene.

Molecular Properties

Compound Name1,3-dioctyl-2-propylbenzene
PubChem CID90707443
Molecular FormulaC25H44
Molecular Weight344.63 g/mol
Exact Mass344.34
IUPAC Name1,3-dioctyl-2-propylbenzene
SMILESCCCCCCCCc1cccc(CCCCCCCC)c1CCC
InChIInChI=1S/C25H44/c1-4-7-9-11-13-15-19-23-21-17-22-24(25(23)18-6-3)20-16-14-12-10-8-5-2/h17,21-22H,4-16,18-20H2,1-3H3
InChIKeyRYCRGYHIXYYOSJ-UHFFFAOYSA-N
XLogP8.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 58.45
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-propyl-1,3-di(tricosyl)benzene
CID 90723374
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,2-dihexyl-3-methylbenzene
CID 15920121
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctyl-2-propylbenzene?
The IUPAC name of 1,3-dioctyl-2-propylbenzene (CID 90707443) is 1,3-dioctyl-2-propylbenzene.
What is the SMILES notation for 1,3-dioctyl-2-propylbenzene?
The canonical SMILES for 1,3-dioctyl-2-propylbenzene is CCCCCCCCc1cccc(CCCCCCCC)c1CCC.
What is the InChIKey of 1,3-dioctyl-2-propylbenzene?
The InChIKey is RYCRGYHIXYYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44/c1-4-7-9-11-13-15-19-23-21-17-22-24(25(23)18-6-3)20-16-14-12-10-8-5-2/h17,21-22H,4-16,18-20H2,1-3H3.
What are the key properties of 1,3-dioctyl-2-propylbenzene?
1,3-dioctyl-2-propylbenzene has a molecular weight of 344.63 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioctyl-2-propylbenzene is sourced from PubChem (CID 90707443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).