2-chloro-5-methylhepta-1,3,5-triene

C8H11Cl — CID 123971323

IUPAC2-chloro-5-methylhepta-1,3,5-triene
SMILESC=C(Cl)C=CC(C)=CC
InChIInChI=1S/C8H11Cl/c1-4-7(2)5-6-8(3)9/h4-6H,3H2,1-2H3
InChIKeyWJWBYYYWNLBWEE-UHFFFAOYSA-N
MW142.63 g/mol
LogP3.26
Rot. Bonds2

About 2-chloro-5-methylhepta-1,3,5-triene

2-chloro-5-methylhepta-1,3,5-triene (PubChem CID 123971323) has the molecular formula C8H11Cl and a molecular weight of 142.63 g/mol. Its IUPAC name is 2-chloro-5-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-5-methylhepta-1,3,5-triene
PubChem CID123971323
Molecular FormulaC8H11Cl
Molecular Weight142.63 g/mol
Exact Mass142.05
IUPAC Name2-chloro-5-methylhepta-1,3,5-triene
SMILESC=C(Cl)C=CC(C)=CC
InChIInChI=1S/C8H11Cl/c1-4-7(2)5-6-8(3)9/h4-6H,3H2,1-2H3
InChIKeyWJWBYYYWNLBWEE-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.63
LogP ≤ 53.26
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,5E)-2,6-dichloro-5-methylhepta-1,3,5-triene
CID 142010066
(3Z)-2-chloro-5-methylhexa-1,3,5-triene;propane
CID 142924242
6-chlorohepta-2,4,6-trien-3-ylazanium
CID 163699739
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142113111
(3Z,7Z,9Z)-2,9-dimethyl-5,6-dimethylideneundeca-1,3,7,9-tetraene;ethane
CID 143933748
2-chloropenta-1,3-diene;pent-3-en-2-one
CID 163430879
(3Z,5E)-2,6-dichlorohepta-1,3,5-triene
CID 89197889
(2E,4Z)-6-chloro-2-methylhepta-2,4,6-trienal
CID 170108495
(5Z,6Z)-8-chloro-5-ethylidenenona-6,8-dien-2-one
CID 156886752
2,6-dichloro-5-methylidenehepta-1,3,6-triene
CID 91115524
(3Z)-5-chlorohexa-1,3,5-trien-2-amine
CID 134351965
(3Z,5E)-2,5-dichloro-7-fluoro-6-methylhepta-1,3,5-triene
CID 135192472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylhepta-1,3,5-triene?
The IUPAC name of 2-chloro-5-methylhepta-1,3,5-triene (CID 123971323) is 2-chloro-5-methylhepta-1,3,5-triene.
What is the SMILES notation for 2-chloro-5-methylhepta-1,3,5-triene?
The canonical SMILES for 2-chloro-5-methylhepta-1,3,5-triene is C=C(Cl)C=CC(C)=CC.
What is the InChIKey of 2-chloro-5-methylhepta-1,3,5-triene?
The InChIKey is WJWBYYYWNLBWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl/c1-4-7(2)5-6-8(3)9/h4-6H,3H2,1-2H3.
What are the key properties of 2-chloro-5-methylhepta-1,3,5-triene?
2-chloro-5-methylhepta-1,3,5-triene has a molecular weight of 142.63 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylhepta-1,3,5-triene is sourced from PubChem (CID 123971323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).