(3E)-3-chlorohepta-1,3-diene

C7H11Cl — CID 88589148

IUPAC(3E)-3-chlorohepta-1,3-diene
SMILESC=C/C(Cl)=C\CCC
InChIInChI=1S/C7H11Cl/c1-3-5-6-7(8)4-2/h4,6H,2-3,5H2,1H3/b7-6+
InChIKeyNYXWUEXVUVKCFX-VOTSOKGWSA-N
MW130.62 g/mol
LogP3.10
Rot. Bonds3

About (3E)-3-chlorohepta-1,3-diene

(3E)-3-chlorohepta-1,3-diene (PubChem CID 88589148) has the molecular formula C7H11Cl and a molecular weight of 130.62 g/mol. Its IUPAC name is (3E)-3-chlorohepta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-chlorohepta-1,3-diene
PubChem CID88589148
Molecular FormulaC7H11Cl
Molecular Weight130.62 g/mol
Exact Mass130.05
IUPAC Name(3E)-3-chlorohepta-1,3-diene
SMILESC=C/C(Cl)=C\CCC
InChIInChI=1S/C7H11Cl/c1-3-5-6-7(8)4-2/h4,6H,2-3,5H2,1H3/b7-6+
InChIKeyNYXWUEXVUVKCFX-VOTSOKGWSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.62
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-chlorohepta-1,3-diene?
The IUPAC name of (3E)-3-chlorohepta-1,3-diene (CID 88589148) is (3E)-3-chlorohepta-1,3-diene.
What is the SMILES notation for (3E)-3-chlorohepta-1,3-diene?
The canonical SMILES for (3E)-3-chlorohepta-1,3-diene is C=C/C(Cl)=C\CCC.
What is the InChIKey of (3E)-3-chlorohepta-1,3-diene?
The InChIKey is NYXWUEXVUVKCFX-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H11Cl/c1-3-5-6-7(8)4-2/h4,6H,2-3,5H2,1H3/b7-6+.
What are the key properties of (3E)-3-chlorohepta-1,3-diene?
(3E)-3-chlorohepta-1,3-diene has a molecular weight of 130.62 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chlorohepta-1,3-diene is sourced from PubChem (CID 88589148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).