(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene

C9H15ClO — CID 101065509

IUPAC(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene
SMILESCCCC/C(=C\C=C/Cl)OC
InChIInChI=1S/C9H15ClO/c1-3-4-6-9(11-2)7-5-8-10/h5,7-8H,3-4,6H2,1-2H3/b8-5-,9-7+
InChIKeyBXERRFIFBDUCFF-ANVCMGODSA-N
MW174.67 g/mol
LogP3.46
Rot. Bonds5

About (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene

(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene (PubChem CID 101065509) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene
PubChem CID101065509
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene
SMILESCCCC/C(=C\C=C/Cl)OC
InChIInChI=1S/C9H15ClO/c1-3-4-6-9(11-2)7-5-8-10/h5,7-8H,3-4,6H2,1-2H3/b8-5-,9-7+
InChIKeyBXERRFIFBDUCFF-ANVCMGODSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene?
The IUPAC name of (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene (CID 101065509) is (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene.
What is the SMILES notation for (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene?
The canonical SMILES for (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene is CCCC/C(=C\C=C/Cl)OC.
What is the InChIKey of (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene?
The InChIKey is BXERRFIFBDUCFF-ANVCMGODSA-N. The full InChI is InChI=1S/C9H15ClO/c1-3-4-6-9(11-2)7-5-8-10/h5,7-8H,3-4,6H2,1-2H3/b8-5-,9-7+.
What are the key properties of (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene?
(1Z,3E)-1-chloro-4-methoxyocta-1,3-diene has a molecular weight of 174.67 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-chloro-4-methoxyocta-1,3-diene is sourced from PubChem (CID 101065509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).