1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene

C25H39I — CID 170142131

IUPAC1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
SMILESCCC1(CCCCCc2cc(C)cc(CCCCCC3(I)CC3)c2)CC1
InChIInChI=1S/C25H39I/c1-3-24(14-15-24)12-8-4-6-10-22-18-21(2)19-23(20-22)11-7-5-9-13-25(26)16-17-25/h18-20H,3-17H2,1-2H3
InChIKeyBGRDCYFAWYYMHG-UHFFFAOYSA-N
MW466.49 g/mol
LogP8.36
Rot. Bonds13

About 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene

1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene (PubChem CID 170142131) has the molecular formula C25H39I and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene.

Molecular Properties

Compound Name1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
PubChem CID170142131
Molecular FormulaC25H39I
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Name1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
SMILESCCC1(CCCCCc2cc(C)cc(CCCCCC3(I)CC3)c2)CC1
InChIInChI=1S/C25H39I/c1-3-24(14-15-24)12-8-4-6-10-22-18-21(2)19-23(20-22)11-7-5-9-13-25(26)16-17-25/h18-20H,3-17H2,1-2H3
InChIKeyBGRDCYFAWYYMHG-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
CID 170105051
1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
CID 170104916
2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
CID 170105889
5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
CID 170105908
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-2,4-dimethylbenzene
CID 170105886
3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
CID 170104810
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
CID 170105060
5-[5-(1-ethylcyclopropyl)pentyl]-3-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170142120
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene?
The IUPAC name of 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene (CID 170142131) is 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene.
What is the SMILES notation for 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene?
The canonical SMILES for 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene is CCC1(CCCCCc2cc(C)cc(CCCCCC3(I)CC3)c2)CC1.
What is the InChIKey of 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene?
The InChIKey is BGRDCYFAWYYMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39I/c1-3-24(14-15-24)12-8-4-6-10-22-18-21(2)19-23(20-22)11-7-5-9-13-25(26)16-17-25/h18-20H,3-17H2,1-2H3.
What are the key properties of 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene?
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene has a molecular weight of 466.49 g/mol, XLogP of 8.36, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene is sourced from PubChem (CID 170142131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).