1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene

C26H41I — CID 170104916

IUPAC1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
SMILESCCC1(CCCCCc2ccc(CCCCCC3(I)CC3)c(C)c2C)CC1
InChIInChI=1S/C26H41I/c1-4-25(17-18-25)15-9-5-7-11-23-13-14-24(22(3)21(23)2)12-8-6-10-16-26(27)19-20-26/h13-14H,4-12,15-20H2,1-3H3
InChIKeyQQUCVYRCKAOZKT-UHFFFAOYSA-N
MW480.52 g/mol
LogP8.67
Rot. Bonds13

About 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene

1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene (PubChem CID 170104916) has the molecular formula C26H41I and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
PubChem CID170104916
Molecular FormulaC26H41I
Molecular Weight480.52 g/mol
Exact Mass480.23
IUPAC Name1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene
SMILESCCC1(CCCCCc2ccc(CCCCCC3(I)CC3)c(C)c2C)CC1
InChIInChI=1S/C26H41I/c1-4-25(17-18-25)15-9-5-7-11-23-13-14-24(22(3)21(23)2)12-8-6-10-16-26(27)19-20-26/h13-14H,4-12,15-20H2,1-3H3
InChIKeyQQUCVYRCKAOZKT-UHFFFAOYSA-N
XLogP8.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 58.67
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-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-2,4-dimethylbenzene
CID 170105886
2-[5-(1-ethylcyclopropyl)pentyl]-6-[5-(1-iodocyclopropyl)pentyl]benzene-1,4-diol
CID 170105889
1-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]-5-methylbenzene
CID 170142131
5-[5-(1-ethylcyclopropyl)pentyl]-3-[5-(1-iodocyclopropyl)pentyl]benzene-1,2,4-triol
CID 170105908
4-[3-(1-ethylcyclopropyl)propyl]-2-[3-(1-iodocyclopropyl)propyl]benzene-1,3-diol
CID 170105060
1-[3-(1-ethylcyclopropyl)propyl]-3-[3-(1-iodocyclopropyl)propyl]-5-methylbenzene
CID 170105051
3-[3-(1-ethylcyclopropyl)propyl]-6-[3-(1-iodocyclopropyl)propyl]benzene-1,2,4-triol
CID 170104810
3-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170142679
4-[6-(1-ethylcyclopropyl)hexyl]-2-[4-(1-methylcyclopropyl)butyl]benzene-1,3-diol
CID 170105925
3-[4-(1-ethylcyclopropyl)butyl]-2-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170142673
1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene
CID 170105111
2-[6-(1-ethylcyclopropyl)hexyl]-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170106596

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene (CID 170104916) is 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene is CCC1(CCCCCc2ccc(CCCCCC3(I)CC3)c(C)c2C)CC1.
What is the InChIKey of 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene?
The InChIKey is QQUCVYRCKAOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41I/c1-4-25(17-18-25)15-9-5-7-11-23-13-14-24(22(3)21(23)2)12-8-6-10-16-26(27)19-20-26/h13-14H,4-12,15-20H2,1-3H3.
What are the key properties of 1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene?
1-[5-(1-ethylcyclopropyl)pentyl]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene has a molecular weight of 480.52 g/mol, XLogP of 8.67, 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]-4-[5-(1-iodocyclopropyl)pentyl]-2,3-dimethylbenzene is sourced from PubChem (CID 170104916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).