4,4-bis(bromomethyl)heptane

C9H18Br2 — CID 79004116

IUPAC4,4-bis(bromomethyl)heptane
SMILESCCCC(CBr)(CBr)CCC
InChIInChI=1S/C9H18Br2/c1-3-5-9(7-10,8-11)6-4-2/h3-8H2,1-2H3
InChIKeyCDQVNIMKXRKIHI-UHFFFAOYSA-N
MW286.05 g/mol
LogP4.36
Rot. Bonds6

About 4,4-bis(bromomethyl)heptane

4,4-bis(bromomethyl)heptane (PubChem CID 79004116) has the molecular formula C9H18Br2 and a molecular weight of 286.05 g/mol. Its IUPAC name is 4,4-bis(bromomethyl)heptane.

Molecular Properties

Compound Name4,4-bis(bromomethyl)heptane
PubChem CID79004116
Molecular FormulaC9H18Br2
Molecular Weight286.05 g/mol
Exact Mass283.98
IUPAC Name4,4-bis(bromomethyl)heptane
SMILESCCCC(CBr)(CBr)CCC
InChIInChI=1S/C9H18Br2/c1-3-5-9(7-10,8-11)6-4-2/h3-8H2,1-2H3
InChIKeyCDQVNIMKXRKIHI-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.05
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,4-bis(bromomethyl)heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2,2-bis(bromomethyl)pentane
CID 88845529
4,4-bis(bromomethyl)undecane
CID 79453128
3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459822
2-(bromomethyl)-N-methyl-N,2-dipropylpentan-1-amine
CID 65005368
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
2-(bromomethyl)-N-ethyl-2-propyl-N-(2,2,2-trifluoroethyl)pentan-1-amine
CID 65005129
4,4-bis(bromomethyl)heptoxybenzene
CID 79456499
2-(bromomethyl)-N,N-bis(cyclopropylmethyl)-2-propylpentan-1-amine
CID 65005287
4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
2-(bromomethyl)-N,N-bis(2-ethoxyethyl)-2-propylpentan-1-amine
CID 82938035
4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
CID 65006340
4,4,9,9-tetrapropyldodecane
CID 140610407

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(bromomethyl)heptane?
The IUPAC name of 4,4-bis(bromomethyl)heptane (CID 79004116) is 4,4-bis(bromomethyl)heptane.
What is the SMILES notation for 4,4-bis(bromomethyl)heptane?
The canonical SMILES for 4,4-bis(bromomethyl)heptane is CCCC(CBr)(CBr)CCC.
What is the InChIKey of 4,4-bis(bromomethyl)heptane?
The InChIKey is CDQVNIMKXRKIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Br2/c1-3-5-9(7-10,8-11)6-4-2/h3-8H2,1-2H3.
What are the key properties of 4,4-bis(bromomethyl)heptane?
4,4-bis(bromomethyl)heptane has a molecular weight of 286.05 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(bromomethyl)heptane is sourced from PubChem (CID 79004116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).