(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene

C10H15BrCl2 — CID 15345661

IUPAC(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
SMILESC=C(Cl)[C@](Cl)(CBr)CCC=C(C)C
InChIInChI=1S/C10H15BrCl2/c1-8(2)5-4-6-10(13,7-11)9(3)12/h5H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyYHCNATPUYZXDQB-SNVBAGLBSA-N
MW286.04 g/mol
LogP4.86
Rot. Bonds5

About (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene

(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene (PubChem CID 15345661) has the molecular formula C10H15BrCl2 and a molecular weight of 286.04 g/mol. Its IUPAC name is (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene.

Molecular Properties

Compound Name(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
PubChem CID15345661
Molecular FormulaC10H15BrCl2
Molecular Weight286.04 g/mol
Exact Mass283.97
IUPAC Name(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
SMILESC=C(Cl)[C@](Cl)(CBr)CCC=C(C)C
InChIInChI=1S/C10H15BrCl2/c1-8(2)5-4-6-10(13,7-11)9(3)12/h5H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyYHCNATPUYZXDQB-SNVBAGLBSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene?
The IUPAC name of (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene (CID 15345661) is (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene.
What is the SMILES notation for (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene?
The canonical SMILES for (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene is C=C(Cl)[C@](Cl)(CBr)CCC=C(C)C.
What is the InChIKey of (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene?
The InChIKey is YHCNATPUYZXDQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15BrCl2/c1-8(2)5-4-6-10(13,7-11)9(3)12/h5H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene?
(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene has a molecular weight of 286.04 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene is sourced from PubChem (CID 15345661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).