1-ethyl-2,3-dihexadecylbenzene

C40H74 — CID 154356590

IUPAC1-ethyl-2,3-dihexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1cccc(CC)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39-36-33-35-38(6-3)40(39)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33,35-36H,4-32,34,37H2,1-3H3
InChIKeyMXBLOEODVURTMW-UHFFFAOYSA-N
MW555.03 g/mol
LogP14.30
Rot. Bonds31

About 1-ethyl-2,3-dihexadecylbenzene

1-ethyl-2,3-dihexadecylbenzene (PubChem CID 154356590) has the molecular formula C40H74 and a molecular weight of 555.03 g/mol. Its IUPAC name is 1-ethyl-2,3-dihexadecylbenzene.

Molecular Properties

Compound Name1-ethyl-2,3-dihexadecylbenzene
PubChem CID154356590
Molecular FormulaC40H74
Molecular Weight555.03 g/mol
Exact Mass554.58
IUPAC Name1-ethyl-2,3-dihexadecylbenzene
SMILESCCCCCCCCCCCCCCCCc1cccc(CC)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H74/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39-36-33-35-38(6-3)40(39)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33,35-36H,4-32,34,37H2,1-3H3
InChIKeyMXBLOEODVURTMW-UHFFFAOYSA-N
XLogP14.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 514.30
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

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-dihexadecylbenzene?
The IUPAC name of 1-ethyl-2,3-dihexadecylbenzene (CID 154356590) is 1-ethyl-2,3-dihexadecylbenzene.
What is the SMILES notation for 1-ethyl-2,3-dihexadecylbenzene?
The canonical SMILES for 1-ethyl-2,3-dihexadecylbenzene is CCCCCCCCCCCCCCCCc1cccc(CC)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-ethyl-2,3-dihexadecylbenzene?
The InChIKey is MXBLOEODVURTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39-36-33-35-38(6-3)40(39)37-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33,35-36H,4-32,34,37H2,1-3H3.
What are the key properties of 1-ethyl-2,3-dihexadecylbenzene?
1-ethyl-2,3-dihexadecylbenzene has a molecular weight of 555.03 g/mol, XLogP of 14.30, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-dihexadecylbenzene is sourced from PubChem (CID 154356590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).