3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane

C14H29BrO — CID 106459603

IUPAC3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
SMILESCCCCC(CC)(CBr)CCOCC(C)C
InChIInChI=1S/C14H29BrO/c1-5-7-8-14(6-2,12-15)9-10-16-11-13(3)4/h13H,5-12H2,1-4H3
InChIKeyAJJBDMRRNRENJL-UHFFFAOYSA-N
MW293.29 g/mol
LogP5.03
Rot. Bonds10

About 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane

3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane (PubChem CID 106459603) has the molecular formula C14H29BrO and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane.

Molecular Properties

Compound Name3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
PubChem CID106459603
Molecular FormulaC14H29BrO
Molecular Weight293.29 g/mol
Exact Mass292.14
IUPAC Name3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane
SMILESCCCCC(CC)(CBr)CCOCC(C)C
InChIInChI=1S/C14H29BrO/c1-5-7-8-14(6-2,12-15)9-10-16-11-13(3)4/h13H,5-12H2,1-4H3
InChIKeyAJJBDMRRNRENJL-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[2-(2-methylpropoxy)ethyl]hexan-1-amine
CID 106456779
3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459822
5-(bromomethyl)-5-ethyl-2-methylnonane
CID 66050233
5-(bromomethyl)-5-ethyldecane
CID 66050234
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
3,3-bis(bromomethyl)pentadecane
CID 79455553
4-(bromomethyl)-4-ethyl-1-ethylsulfonyloctane
CID 66048272
[3-(bromomethyl)-1-(2-methylpropoxy)pentan-3-yl]benzene
CID 106459607
2-ethyl-2-[2-(3-methylbutoxy)ethyl]-N-(2-methylpropyl)hexan-1-amine
CID 63508789
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane?
The IUPAC name of 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane (CID 106459603) is 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane.
What is the SMILES notation for 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane?
The canonical SMILES for 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane is CCCCC(CC)(CBr)CCOCC(C)C.
What is the InChIKey of 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane?
The InChIKey is AJJBDMRRNRENJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BrO/c1-5-7-8-14(6-2,12-15)9-10-16-11-13(3)4/h13H,5-12H2,1-4H3.
What are the key properties of 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane?
3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane has a molecular weight of 293.29 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-ethyl-1-(2-methylpropoxy)heptane is sourced from PubChem (CID 106459603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).