(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene

C10H16BrCl — CID 15345662

IUPAC(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene
SMILESC=C[C@](Cl)(CBr)CCC=C(C)C
InChIInChI=1S/C10H16BrCl/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6H,1,5,7-8H2,2-3H3/t10-/m1/s1
InChIKeyAXQZHNCLKGWAAS-SNVBAGLBSA-N
MW251.59 g/mol
LogP4.29
Rot. Bonds5

About (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene

(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene (PubChem CID 15345662) has the molecular formula C10H16BrCl and a molecular weight of 251.59 g/mol. Its IUPAC name is (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene.

Molecular Properties

Compound Name(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene
PubChem CID15345662
Molecular FormulaC10H16BrCl
Molecular Weight251.59 g/mol
Exact Mass250.01
IUPAC Name(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene
SMILESC=C[C@](Cl)(CBr)CCC=C(C)C
InChIInChI=1S/C10H16BrCl/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6H,1,5,7-8H2,2-3H3/t10-/m1/s1
InChIKeyAXQZHNCLKGWAAS-SNVBAGLBSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
CID 10381365
1,6-Octadiene, 3-chloro-3,7-dimethyl-
CID 101693
(-)-3-Bromomethyl-3-chloro-7-methyl-1,6-octadiene
CID 392485
(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
CID 15345661
6-Bromo-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene
CID 4680477
(E)-1,6-dibromo-7-chloro-3,7-dimethyloct-2-ene
CID 5467632
(3R)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene
CID 162882813
(3R)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
CID 162949146
(3R)-3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
CID 162979121
(E)-1,6-dibromo-2,7-dichloro-3,7-dimethyloct-3-ene
CID 10808942
1-Bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
CID 53784892
(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
CID 88778829

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene?
The IUPAC name of (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene (CID 15345662) is (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene.
What is the SMILES notation for (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene?
The canonical SMILES for (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene is C=C[C@](Cl)(CBr)CCC=C(C)C.
What is the InChIKey of (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene?
The InChIKey is AXQZHNCLKGWAAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16BrCl/c1-4-10(12,8-11)7-5-6-9(2)3/h4,6H,1,5,7-8H2,2-3H3/t10-/m1/s1.
What are the key properties of (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene?
(3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene has a molecular weight of 251.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(bromomethyl)-3-chloro-7-methylocta-1,6-diene is sourced from PubChem (CID 15345662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).