1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane

C14H27IO — CID 165493660

IUPAC1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane
SMILESCCC(CC)COC1(CI)CCCCCC1
InChIInChI=1S/C14H27IO/c1-3-13(4-2)11-16-14(12-15)9-7-5-6-8-10-14/h13H,3-12H2,1-2H3
InChIKeyNIHQFZMUYVSPCZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.97
Rot. Bonds6

About 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane

1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane (PubChem CID 165493660) has the molecular formula C14H27IO and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane.

Molecular Properties

Compound Name1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane
PubChem CID165493660
Molecular FormulaC14H27IO
Molecular Weight338.27 g/mol
Exact Mass338.11
IUPAC Name1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane
SMILESCCC(CC)COC1(CI)CCCCCC1
InChIInChI=1S/C14H27IO/c1-3-13(4-2)11-16-14(12-15)9-7-5-6-8-10-14/h13H,3-12H2,1-2H3
InChIKeyNIHQFZMUYVSPCZ-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.97
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

Octane, 2-(or 6)-ethoxy-2,6-dimethyl-
CID 86129
2-(Iodomethyl)-1-oxaspiro[2.6]nonane
CID 10400676
(6R,7R)-7-iodo-6-methoxy-6-methyldodecane
CID 10759564
(2R,3S,4R,5R)-2-butyl-3-iodo-4,5-dimethyloxolane
CID 14940638
(2R,3R,4S,5R)-2-butyl-3-iodo-4,5-dimethyloxolane
CID 14940639
(3S,4R)-2-[(1S)-1-iodopentyl]-3,4-dimethyloxetane
CID 134928165
6-Iodo-1-(3-methylbutyl)-8-oxabicyclo[5.1.0]octane
CID 134934857
(2R)-2-[(1R)-1-iodo-2-methylbutyl]oxolane
CID 134963790
(2R,4R,5S)-5-(2-iodoethyl)-2,4-dimethyl-2-propyloxolane
CID 134971686
(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
CID 135059128
(1-Methoxy-1-methylethyl)cycloheptane
CID 3023091
1-(Iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
CID 114773884

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane?
The IUPAC name of 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane (CID 165493660) is 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane.
What is the SMILES notation for 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane?
The canonical SMILES for 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane is CCC(CC)COC1(CI)CCCCCC1.
What is the InChIKey of 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane?
The InChIKey is NIHQFZMUYVSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27IO/c1-3-13(4-2)11-16-14(12-15)9-7-5-6-8-10-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane?
1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane has a molecular weight of 338.27 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutoxy)-1-(iodomethyl)cycloheptane is sourced from PubChem (CID 165493660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).