1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene

C18H27IO — CID 114773330

IUPAC1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene
SMILESCc1ccc(C(CI)OC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H27IO/c1-13-5-7-15(8-6-13)17(12-19)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16-17H,9-12H2,1-4H3
InChIKeyNDULWRKBERGIFB-UHFFFAOYSA-N
MW386.32 g/mol
LogP5.70
Rot. Bonds4

About 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene

1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene (PubChem CID 114773330) has the molecular formula C18H27IO and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene
PubChem CID114773330
Molecular FormulaC18H27IO
Molecular Weight386.32 g/mol
Exact Mass386.11
IUPAC Name1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene
SMILESCc1ccc(C(CI)OC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H27IO/c1-13-5-7-15(8-6-13)17(12-19)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16-17H,9-12H2,1-4H3
InChIKeyNDULWRKBERGIFB-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-phenylethyl) ether
CID 62342
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
tetrahydro-4-methyl-2-phenyl-2H-pyran
CID 3024003
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4R)-rel-
CID 15640306
7,7-Dimethyl-4-(2-phenylmethoxyethyl)bicyclo(3.1.1)hept-3-ene
CID 53131
4-(Methoxy-phenyl-methyl)-biphenyl
CID 4408101
4-(2-Methylpropyl)benzyl propyl ether
CID 122553315
Furan, 2,5-diphenyl-tetrahydro-
CID 576417
4,4-Bis(methoxymethyl)biphenyl
CID 1519430
Diphenylmethyl propyl ether
CID 4651659
Tert-butyl diphenylmethyl ether
CID 255804
2-(Iodomethyl)-5-phenyloxolane
CID 12644621

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene?
The IUPAC name of 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene (CID 114773330) is 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene is Cc1ccc(C(CI)OC2CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene?
The InChIKey is NDULWRKBERGIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO/c1-13-5-7-15(8-6-13)17(12-19)20-16-9-14(2)10-18(3,4)11-16/h5-8,14,16-17H,9-12H2,1-4H3.
What are the key properties of 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene?
1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene has a molecular weight of 386.32 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene is sourced from PubChem (CID 114773330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).