(5E)-2-chloro-5-methoxyhepta-1,5-diene

C8H13ClO — CID 89128286

IUPAC(5E)-2-chloro-5-methoxyhepta-1,5-diene
SMILESC=C(Cl)CC/C(=C\C)OC
InChIInChI=1S/C8H13ClO/c1-4-8(10-3)6-5-7(2)9/h4H,2,5-6H2,1,3H3/b8-4+
InChIKeyVHQYMKSONGQLHV-XBXARRHUSA-N
MW160.64 g/mol
LogP3.07
Rot. Bonds4

About (5E)-2-chloro-5-methoxyhepta-1,5-diene

(5E)-2-chloro-5-methoxyhepta-1,5-diene (PubChem CID 89128286) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is (5E)-2-chloro-5-methoxyhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-2-chloro-5-methoxyhepta-1,5-diene
PubChem CID89128286
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name(5E)-2-chloro-5-methoxyhepta-1,5-diene
SMILESC=C(Cl)CC/C(=C\C)OC
InChIInChI=1S/C8H13ClO/c1-4-8(10-3)6-5-7(2)9/h4H,2,5-6H2,1,3H3/b8-4+
InChIKeyVHQYMKSONGQLHV-XBXARRHUSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-chloro-5-methoxyhepta-1,5-diene?
The IUPAC name of (5E)-2-chloro-5-methoxyhepta-1,5-diene (CID 89128286) is (5E)-2-chloro-5-methoxyhepta-1,5-diene.
What is the SMILES notation for (5E)-2-chloro-5-methoxyhepta-1,5-diene?
The canonical SMILES for (5E)-2-chloro-5-methoxyhepta-1,5-diene is C=C(Cl)CC/C(=C\C)OC.
What is the InChIKey of (5E)-2-chloro-5-methoxyhepta-1,5-diene?
The InChIKey is VHQYMKSONGQLHV-XBXARRHUSA-N. The full InChI is InChI=1S/C8H13ClO/c1-4-8(10-3)6-5-7(2)9/h4H,2,5-6H2,1,3H3/b8-4+.
What are the key properties of (5E)-2-chloro-5-methoxyhepta-1,5-diene?
(5E)-2-chloro-5-methoxyhepta-1,5-diene has a molecular weight of 160.64 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-chloro-5-methoxyhepta-1,5-diene is sourced from PubChem (CID 89128286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).