(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene

C8H10Cl2 — CID 142202434

IUPAC(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
SMILESC=C(Cl)/C=C(C)\C(Cl)=C/C
InChIInChI=1S/C8H10Cl2/c1-4-8(10)6(2)5-7(3)9/h4-5H,3H2,1-2H3/b6-5-,8-4+
InChIKeyVAAAFIAOEIWSKC-QNMAEOQASA-N
MW177.07 g/mol
LogP3.83
Rot. Bonds2

About (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene

(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene (PubChem CID 142202434) has the molecular formula C8H10Cl2 and a molecular weight of 177.07 g/mol. Its IUPAC name is (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
PubChem CID142202434
Molecular FormulaC8H10Cl2
Molecular Weight177.07 g/mol
Exact Mass176.02
IUPAC Name(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
SMILESC=C(Cl)/C=C(C)\C(Cl)=C/C
InChIInChI=1S/C8H10Cl2/c1-4-8(10)6(2)5-7(3)9/h4-5H,3H2,1-2H3/b6-5-,8-4+
InChIKeyVAAAFIAOEIWSKC-QNMAEOQASA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.07
LogP ≤ 53.83
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

(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
(2E,4E)-3-chloro-4-methylhexa-2,4-diene
CID 144881420
(2E)-4-chloro-2-methylpenta-2,4-dienamide
CID 88966274
(2E,4Z)-3-chloro-4-methylhepta-2,4-diene
CID 134365693
(3E)-3-chloro-2-fluoropenta-1,3-diene
CID 143057342
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
(3E)-3-bromo-5-chlorohexa-1,3,5-trien-2-ol
CID 144892135
2-chloro-5-methylhepta-1,3,5-triene
CID 123971323
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723
3-(2-methylprop-2-enylidene)penta-1,4-diene-2,4-diol
CID 142358246

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene (CID 142202434) is (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene is C=C(Cl)/C=C(C)\C(Cl)=C/C.
What is the InChIKey of (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene?
The InChIKey is VAAAFIAOEIWSKC-QNMAEOQASA-N. The full InChI is InChI=1S/C8H10Cl2/c1-4-8(10)6(2)5-7(3)9/h4-5H,3H2,1-2H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene?
(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene has a molecular weight of 177.07 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 142202434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).