(3E)-5-(2-chloroethoxy)hexa-1,3-diene

C8H13ClO — CID 55302397

IUPAC(3E)-5-(2-chloroethoxy)hexa-1,3-diene
SMILESC=C/C=C/C(C)OCCCl
InChIInChI=1S/C8H13ClO/c1-3-4-5-8(2)10-7-6-9/h3-5,8H,1,6-7H2,2H3/b5-4+
InChIKeyADLHKVHGTJBWLH-SNAWJCMRSA-N
MW160.64 g/mol
LogP2.37
Rot. Bonds5

About (3E)-5-(2-chloroethoxy)hexa-1,3-diene

(3E)-5-(2-chloroethoxy)hexa-1,3-diene (PubChem CID 55302397) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is (3E)-5-(2-chloroethoxy)hexa-1,3-diene.

Molecular Properties

Compound Name(3E)-5-(2-chloroethoxy)hexa-1,3-diene
PubChem CID55302397
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name(3E)-5-(2-chloroethoxy)hexa-1,3-diene
SMILESC=C/C=C/C(C)OCCCl
InChIInChI=1S/C8H13ClO/c1-3-4-5-8(2)10-7-6-9/h3-5,8H,1,6-7H2,2H3/b5-4+
InChIKeyADLHKVHGTJBWLH-SNAWJCMRSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2-chloroethoxy)hexa-1,3-diene?
The IUPAC name of (3E)-5-(2-chloroethoxy)hexa-1,3-diene (CID 55302397) is (3E)-5-(2-chloroethoxy)hexa-1,3-diene.
What is the SMILES notation for (3E)-5-(2-chloroethoxy)hexa-1,3-diene?
The canonical SMILES for (3E)-5-(2-chloroethoxy)hexa-1,3-diene is C=C/C=C/C(C)OCCCl.
What is the InChIKey of (3E)-5-(2-chloroethoxy)hexa-1,3-diene?
The InChIKey is ADLHKVHGTJBWLH-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13ClO/c1-3-4-5-8(2)10-7-6-9/h3-5,8H,1,6-7H2,2H3/b5-4+.
What are the key properties of (3E)-5-(2-chloroethoxy)hexa-1,3-diene?
(3E)-5-(2-chloroethoxy)hexa-1,3-diene has a molecular weight of 160.64 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2-chloroethoxy)hexa-1,3-diene is sourced from PubChem (CID 55302397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).