4-(bromomethyl)-4-(octoxymethyl)heptane

C17H35BrO — CID 65005941

IUPAC4-(bromomethyl)-4-(octoxymethyl)heptane
SMILESCCCCCCCCOCC(CBr)(CCC)CCC
InChIInChI=1S/C17H35BrO/c1-4-7-8-9-10-11-14-19-16-17(15-18,12-5-2)13-6-3/h4-16H2,1-3H3
InChIKeyBEKFDFXVRNXVOX-UHFFFAOYSA-N
MW335.37 g/mol
LogP6.34
Rot. Bonds14

About 4-(bromomethyl)-4-(octoxymethyl)heptane

4-(bromomethyl)-4-(octoxymethyl)heptane (PubChem CID 65005941) has the molecular formula C17H35BrO and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(octoxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(octoxymethyl)heptane
PubChem CID65005941
Molecular FormulaC17H35BrO
Molecular Weight335.37 g/mol
Exact Mass334.19
IUPAC Name4-(bromomethyl)-4-(octoxymethyl)heptane
SMILESCCCCCCCCOCC(CBr)(CCC)CCC
InChIInChI=1S/C17H35BrO/c1-4-7-8-9-10-11-14-19-16-17(15-18,12-5-2)13-6-3/h4-16H2,1-3H3
InChIKeyBEKFDFXVRNXVOX-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 56.34
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

3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
4,4-bis(bromomethyl)undecane
CID 79453128
4-(bromomethyl)-4-(2-propan-2-yloxyethoxymethyl)heptane
CID 65006184
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-dodecoxyhexadecane
CID 22256973
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(octoxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(octoxymethyl)heptane (CID 65005941) is 4-(bromomethyl)-4-(octoxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(octoxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(octoxymethyl)heptane is CCCCCCCCOCC(CBr)(CCC)CCC.
What is the InChIKey of 4-(bromomethyl)-4-(octoxymethyl)heptane?
The InChIKey is BEKFDFXVRNXVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35BrO/c1-4-7-8-9-10-11-14-19-16-17(15-18,12-5-2)13-6-3/h4-16H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(octoxymethyl)heptane?
4-(bromomethyl)-4-(octoxymethyl)heptane has a molecular weight of 335.37 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(octoxymethyl)heptane is sourced from PubChem (CID 65005941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).