[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol

C17H25IO — CID 11406114

IUPAC[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol
SMILESCCCCCC[C@]1(C)[C@@H](I)[C@]1(CO)c1ccccc1
InChIInChI=1S/C17H25IO/c1-3-4-5-9-12-16(2)15(18)17(16,13-19)14-10-7-6-8-11-14/h6-8,10-11,15,19H,3-5,9,12-13H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyLJWNLGZNOBUQBJ-ZACQAIPSSA-N
MW372.29 g/mol
LogP4.71
Rot. Bonds7

About [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol

[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol (PubChem CID 11406114) has the molecular formula C17H25IO and a molecular weight of 372.29 g/mol. Its IUPAC name is [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol
PubChem CID11406114
Molecular FormulaC17H25IO
Molecular Weight372.29 g/mol
Exact Mass372.10
IUPAC Name[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol
SMILESCCCCCC[C@]1(C)[C@@H](I)[C@]1(CO)c1ccccc1
InChIInChI=1S/C17H25IO/c1-3-4-5-9-12-16(2)15(18)17(16,13-19)14-10-7-6-8-11-14/h6-8,10-11,15,19H,3-5,9,12-13H2,1-2H3/t15-,16-,17+/m1/s1
InChIKeyLJWNLGZNOBUQBJ-ZACQAIPSSA-N
XLogP4.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

[(1S,2S)-2-butyl-2-methyl-1-phenylcyclopropyl]methanol
CID 101336318
dodecane;phenol
CID 157210063
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
1,1'-biphenyl;hexadecane
CID 173308514
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979
[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980
(4R,5R)-4-hexyl-4-phenyl-5-(trifluoromethyl)-1,3-dioxolane-2-thione
CID 102061909
(9-hexylxanthen-9-yl)methanol
CID 59778269
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol
CID 11891404
2-pentadecyl-1-phenylcyclobutan-1-ol
CID 66721936
benzene;heptane;hexane;toluene
CID 160959480

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol?
The IUPAC name of [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol (CID 11406114) is [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol.
What is the SMILES notation for [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol?
The canonical SMILES for [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol is CCCCCC[C@]1(C)[C@@H](I)[C@]1(CO)c1ccccc1.
What is the InChIKey of [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol?
The InChIKey is LJWNLGZNOBUQBJ-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H25IO/c1-3-4-5-9-12-16(2)15(18)17(16,13-19)14-10-7-6-8-11-14/h6-8,10-11,15,19H,3-5,9,12-13H2,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol?
[(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol has a molecular weight of 372.29 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-hexyl-3-iodo-2-methyl-1-phenylcyclopropyl]methanol is sourced from PubChem (CID 11406114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).