1-iodyl-2,3,4,5-tetraoctylbenzene

C38H69IO2 — CID 23357657

IUPAC1-iodyl-2,3,4,5-tetraoctylbenzene
SMILESCCCCCCCCc1cc(I(=O)=O)c(CCCCCCCC)c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C38H69IO2/c1-5-9-13-17-21-25-29-34-33-38(39(40)41)37(32-28-24-20-16-12-8-4)36(31-27-23-19-15-11-7-3)35(34)30-26-22-18-14-10-6-2/h33H,5-32H2,1-4H3
InChIKeyVYWWMNRMOAAZKP-UHFFFAOYSA-N
MW684.87 g/mol
LogP13.67
Rot. Bonds29

About 1-iodyl-2,3,4,5-tetraoctylbenzene

1-iodyl-2,3,4,5-tetraoctylbenzene (PubChem CID 23357657) has the molecular formula C38H69IO2 and a molecular weight of 684.87 g/mol. Its IUPAC name is 1-iodyl-2,3,4,5-tetraoctylbenzene.

Molecular Properties

Compound Name1-iodyl-2,3,4,5-tetraoctylbenzene
PubChem CID23357657
Molecular FormulaC38H69IO2
Molecular Weight684.87 g/mol
Exact Mass684.43
IUPAC Name1-iodyl-2,3,4,5-tetraoctylbenzene
SMILESCCCCCCCCc1cc(I(=O)=O)c(CCCCCCCC)c(CCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C38H69IO2/c1-5-9-13-17-21-25-29-34-33-38(39(40)41)37(32-28-24-20-16-12-8-4)36(31-27-23-19-15-11-7-3)35(34)30-26-22-18-14-10-6-2/h33H,5-32H2,1-4H3
InChIKeyVYWWMNRMOAAZKP-UHFFFAOYSA-N
XLogP13.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodyl-2,4,5-trioctadecylbenzene
CID 23357315
2,3,4,5-tetradodecylphenol
CID 21465809
5-butyl-1,2,3-tridodecylbenzene
CID 91450595
1,2,3,4-tetrabutyl-5-methylbenzene
CID 54311592
1,2,3,4-tetradodecyl-5-hydroperoxybenzene
CID 18694916
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
butyl 3,4,5-tributyl-2-hexylbenzenesulfonate
CID 175207554
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515

Frequently Asked Questions

What is the IUPAC name of 1-iodyl-2,3,4,5-tetraoctylbenzene?
The IUPAC name of 1-iodyl-2,3,4,5-tetraoctylbenzene (CID 23357657) is 1-iodyl-2,3,4,5-tetraoctylbenzene.
What is the SMILES notation for 1-iodyl-2,3,4,5-tetraoctylbenzene?
The canonical SMILES for 1-iodyl-2,3,4,5-tetraoctylbenzene is CCCCCCCCc1cc(I(=O)=O)c(CCCCCCCC)c(CCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 1-iodyl-2,3,4,5-tetraoctylbenzene?
The InChIKey is VYWWMNRMOAAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69IO2/c1-5-9-13-17-21-25-29-34-33-38(39(40)41)37(32-28-24-20-16-12-8-4)36(31-27-23-19-15-11-7-3)35(34)30-26-22-18-14-10-6-2/h33H,5-32H2,1-4H3.
What are the key properties of 1-iodyl-2,3,4,5-tetraoctylbenzene?
1-iodyl-2,3,4,5-tetraoctylbenzene has a molecular weight of 684.87 g/mol, XLogP of 13.67, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodyl-2,3,4,5-tetraoctylbenzene is sourced from PubChem (CID 23357657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).