(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene

C9H9Cl3 — CID 138714273

IUPAC(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
SMILESC=C/C=C(/Cl)C(=C)/C(Cl)=C(\C)Cl
InChIInChI=1S/C9H9Cl3/c1-4-5-8(11)6(2)9(12)7(3)10/h4-5H,1-2H2,3H3/b8-5+,9-7-
InChIKeyFIWOOIXIRVBCNL-KCGQVOQMSA-N
MW223.53 g/mol
LogP4.56
Rot. Bonds3

About (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene

(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene (PubChem CID 138714273) has the molecular formula C9H9Cl3 and a molecular weight of 223.53 g/mol. Its IUPAC name is (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene.

Molecular Properties

Compound Name(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
PubChem CID138714273
Molecular FormulaC9H9Cl3
Molecular Weight223.53 g/mol
Exact Mass221.98
IUPAC Name(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
SMILESC=C/C=C(/Cl)C(=C)/C(Cl)=C(\C)Cl
InChIInChI=1S/C9H9Cl3/c1-4-5-8(11)6(2)9(12)7(3)10/h4-5H,1-2H2,3H3/b8-5+,9-7-
InChIKeyFIWOOIXIRVBCNL-KCGQVOQMSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
CID 142981168
chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
CID 123482550
N-(4-methoxy-2-methyl-3-methylidenehepta-1,4,6-trienyl)ethanimidoyl chloride
CID 123361427
buta-1,3-diene;bis(2-methylprop-1-ene)
CID 157325462
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
(E)-3,4-dichloropent-3-en-2-one
CID 118185098
(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
CID 166968437
1-chloro-1-methylselanylbuta-1,3-diene
CID 71382576
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437

Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene?
The IUPAC name of (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene (CID 138714273) is (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene.
What is the SMILES notation for (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene?
The canonical SMILES for (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene is C=C/C=C(/Cl)C(=C)/C(Cl)=C(\C)Cl.
What is the InChIKey of (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene?
The InChIKey is FIWOOIXIRVBCNL-KCGQVOQMSA-N. The full InChI is InChI=1S/C9H9Cl3/c1-4-5-8(11)6(2)9(12)7(3)10/h4-5H,1-2H2,3H3/b8-5+,9-7-.
What are the key properties of (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene?
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene has a molecular weight of 223.53 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene is sourced from PubChem (CID 138714273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).