3-bromo-3-ethylheptane

C9H19Br — CID 13112056

IUPAC3-bromo-3-ethylheptane
SMILESCCCCC(Br)(CC)CC
InChIInChI=1S/C9H19Br/c1-4-7-8-9(10,5-2)6-3/h4-8H2,1-3H3
InChIKeyOHJMLNPQHAQKLP-UHFFFAOYSA-N
MW207.15 g/mol
LogP4.13
Rot. Bonds5

About 3-bromo-3-ethylheptane

3-bromo-3-ethylheptane (PubChem CID 13112056) has the molecular formula C9H19Br and a molecular weight of 207.15 g/mol. Its IUPAC name is 3-bromo-3-ethylheptane.

Molecular Properties

Compound Name3-bromo-3-ethylheptane
PubChem CID13112056
Molecular FormulaC9H19Br
Molecular Weight207.15 g/mol
Exact Mass206.07
IUPAC Name3-bromo-3-ethylheptane
SMILESCCCCC(Br)(CC)CC
InChIInChI=1S/C9H19Br/c1-4-7-8-9(10,5-2)6-3/h4-8H2,1-3H3
InChIKeyOHJMLNPQHAQKLP-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5-butylnonane
CID 23146783
12-bromo-12-undecyltricosane
CID 88743185
4-bromo-2-methyl-4-(2-methylpropyl)octane
CID 175058351
silane;1,1,1-tribromopentane
CID 158012938
(4-bromo-4-ethylhexyl)-dioxido-oxo-λ5-phosphane
CID 57375151
2-bromo-2-ethylhexanenitrile
CID 83085484
4-bromooctan-4-amine
CID 141227061
5,8-dibutyl-5,8-diethyldodecane
CID 140960006
(5S,8R)-5,8-diethyldodec-6-yne-5,8-diol
CID 92529620
3-ethylheptan-3-amine
CID 12708037
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
1,1,1-tribromononadecane
CID 118275809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-ethylheptane?
The IUPAC name of 3-bromo-3-ethylheptane (CID 13112056) is 3-bromo-3-ethylheptane.
What is the SMILES notation for 3-bromo-3-ethylheptane?
The canonical SMILES for 3-bromo-3-ethylheptane is CCCCC(Br)(CC)CC.
What is the InChIKey of 3-bromo-3-ethylheptane?
The InChIKey is OHJMLNPQHAQKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Br/c1-4-7-8-9(10,5-2)6-3/h4-8H2,1-3H3.
What are the key properties of 3-bromo-3-ethylheptane?
3-bromo-3-ethylheptane has a molecular weight of 207.15 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-ethylheptane is sourced from PubChem (CID 13112056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).