(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene

C10H12Cl4 — CID 23247404

IUPAC(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
SMILESC=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(=C)C(Cl)Cl
InChIInChI=1S/C10H12Cl4/c1-4-10(3,14)8(11)6-5-7(2)9(12)13/h4-6,8-9H,1-2H2,3H3/b6-5+/t8-,10+/m0/s1
InChIKeyJSBDRUVJCSYKJL-DBYMRJOZSA-N
MW274.02 g/mol
LogP4.69
Rot. Bonds5

About (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene

(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene (PubChem CID 23247404) has the molecular formula C10H12Cl4 and a molecular weight of 274.02 g/mol. Its IUPAC name is (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene.

Molecular Properties

Compound Name(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
PubChem CID23247404
Molecular FormulaC10H12Cl4
Molecular Weight274.02 g/mol
Exact Mass271.97
IUPAC Name(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
SMILESC=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(=C)C(Cl)Cl
InChIInChI=1S/C10H12Cl4/c1-4-10(3,14)8(11)6-5-7(2)9(12)13/h4-6,8-9H,1-2H2,3H3/b6-5+/t8-,10+/m0/s1
InChIKeyJSBDRUVJCSYKJL-DBYMRJOZSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.02
LogP ≤ 54.69
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3E,5S,6S,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 44583705
(1E,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 10023075
(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
CID 14805232
(1E,3E,5S,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 16730912
(1Z,3E,5S,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 21630823
(1Z,3E,5R,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 23247405
(1Z,3E,5R,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 23247406
(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 23247407
(1Z,3E,5S,6S)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
CID 42646429
(1Z,3E,5R,6S)-1-bromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
CID 42646430
(3E,5R,6S)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 44241697
(1E,3E,5R,6S)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 44241699

Frequently Asked Questions

What is the IUPAC name of (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The IUPAC name of (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene (CID 23247404) is (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene.
What is the SMILES notation for (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The canonical SMILES for (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene is C=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(=C)C(Cl)Cl.
What is the InChIKey of (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The InChIKey is JSBDRUVJCSYKJL-DBYMRJOZSA-N. The full InChI is InChI=1S/C10H12Cl4/c1-4-10(3,14)8(11)6-5-7(2)9(12)13/h4-6,8-9H,1-2H2,3H3/b6-5+/t8-,10+/m0/s1.
What are the key properties of (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
(3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene has a molecular weight of 274.02 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene is sourced from PubChem (CID 23247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).