(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene

C10H14BrCl — CID 6368040

IUPAC(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
SMILESC=C(Cl)/C(=C/Br)CCC=C(C)C
InChIInChI=1S/C10H14BrCl/c1-8(2)5-4-6-10(7-11)9(3)12/h5,7H,3-4,6H2,1-2H3/b10-7+
InChIKeyDZHVYBHDGBQWNN-JXMROGBWSA-N
MW249.58 g/mol
LogP4.76
Rot. Bonds4

About (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene

(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene (PubChem CID 6368040) has the molecular formula C10H14BrCl and a molecular weight of 249.58 g/mol. Its IUPAC name is (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene.

Molecular Properties

Compound Name(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
PubChem CID6368040
Molecular FormulaC10H14BrCl
Molecular Weight249.58 g/mol
Exact Mass248.00
IUPAC Name(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
SMILESC=C(Cl)/C(=C/Br)CCC=C(C)C
InChIInChI=1S/C10H14BrCl/c1-8(2)5-4-6-10(7-11)9(3)12/h5,7H,3-4,6H2,1-2H3/b10-7+
InChIKeyDZHVYBHDGBQWNN-JXMROGBWSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Halogenated monoterpenes
CID 11493622
(3Z)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
CID 5469803
2-Chloromyrcene
CID 23247410
6-Bromo-2-chloro-7-methyl-3-methylideneocta-1,6-diene
CID 23424595
3-(Bromomethylidene)-2-chloro-7-methylocta-1,6-diene
CID 392486
(3Z)-2-bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene
CID 23424594
6-Bromo-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
CID 72983305
2-Bromo-3-(bromomethylidene)-6-chloro-7-methylocta-1,6-diene
CID 74028305
1-Bromo-9,9,9-trichloro-3-methylnona-2,6-diene
CID 53756695
1-Bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
CID 53784892
9-Bromo-1,1-dichloro-3,7-dimethylnona-1,3,7-triene
CID 53786838
1-Bromo-6,6,6-trichloro-3-methylhex-2-ene
CID 53963779

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene?
The IUPAC name of (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene (CID 6368040) is (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene.
What is the SMILES notation for (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene?
The canonical SMILES for (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene is C=C(Cl)/C(=C/Br)CCC=C(C)C.
What is the InChIKey of (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene?
The InChIKey is DZHVYBHDGBQWNN-JXMROGBWSA-N. The full InChI is InChI=1S/C10H14BrCl/c1-8(2)5-4-6-10(7-11)9(3)12/h5,7H,3-4,6H2,1-2H3/b10-7+.
What are the key properties of (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene?
(3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene has a molecular weight of 249.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene is sourced from PubChem (CID 6368040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).