[2-(bromomethyl)-2-ethylbutoxy]cycloheptane

C14H27BrO — CID 64998528

IUPAC[2-(bromomethyl)-2-ethylbutoxy]cycloheptane
SMILESCCC(CC)(CBr)COC1CCCCCC1
InChIInChI=1S/C14H27BrO/c1-3-14(4-2,11-15)12-16-13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3
InChIKeyNRYZOZQCVUDBSM-UHFFFAOYSA-N
MW291.27 g/mol
LogP4.93
Rot. Bonds6

About [2-(bromomethyl)-2-ethylbutoxy]cycloheptane

[2-(bromomethyl)-2-ethylbutoxy]cycloheptane (PubChem CID 64998528) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is [2-(bromomethyl)-2-ethylbutoxy]cycloheptane.

Molecular Properties

Compound Name[2-(bromomethyl)-2-ethylbutoxy]cycloheptane
PubChem CID64998528
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name[2-(bromomethyl)-2-ethylbutoxy]cycloheptane
SMILESCCC(CC)(CBr)COC1CCCCCC1
InChIInChI=1S/C14H27BrO/c1-3-14(4-2,11-15)12-16-13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3
InChIKeyNRYZOZQCVUDBSM-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentyloxymethyl)-2-ethylbutane-1-sulfonyl chloride
CID 65003827
ethoxycyclooctane
CID 13427982
2,2,2-trifluoroethoxycycloheptane
CID 148866146
azane;ethoxycyclooctane
CID 70271275
1-[2-(bromomethyl)-2-ethylbutyl]-3-ethoxypiperidine
CID 65003831
2-ethyl-2-[[4-[2-ethyl-2-(hydroxymethyl)hexoxy]cyclohexyl]oxymethyl]hexan-1-ol
CID 130308388
propoxycyclooctane
CID 54078990
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane
CID 64999013
2-(bromomethyl)butoxycycloheptane
CID 64995040
2,2,2-triethoxyethoxycyclobutane
CID 159766824
N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
CID 106255395

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2-ethylbutoxy]cycloheptane?
The IUPAC name of [2-(bromomethyl)-2-ethylbutoxy]cycloheptane (CID 64998528) is [2-(bromomethyl)-2-ethylbutoxy]cycloheptane.
What is the SMILES notation for [2-(bromomethyl)-2-ethylbutoxy]cycloheptane?
The canonical SMILES for [2-(bromomethyl)-2-ethylbutoxy]cycloheptane is CCC(CC)(CBr)COC1CCCCCC1.
What is the InChIKey of [2-(bromomethyl)-2-ethylbutoxy]cycloheptane?
The InChIKey is NRYZOZQCVUDBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-3-14(4-2,11-15)12-16-13-9-7-5-6-8-10-13/h13H,3-12H2,1-2H3.
What are the key properties of [2-(bromomethyl)-2-ethylbutoxy]cycloheptane?
[2-(bromomethyl)-2-ethylbutoxy]cycloheptane has a molecular weight of 291.27 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2-ethylbutoxy]cycloheptane is sourced from PubChem (CID 64998528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).