(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene

C9H11ClO — CID 89328698

IUPAC(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C(=C)Cl)OC
InChIInChI=1S/C9H11ClO/c1-4-5-6-9(11-3)7-8(2)10/h4-7H,1-2H2,3H3/b6-5-,9-7+
InChIKeyHIFCDJFFIXRMHG-BZWSEGBZSA-N
MW170.64 g/mol
LogP3.01
Rot. Bonds4

About (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene

(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene (PubChem CID 89328698) has the molecular formula C9H11ClO and a molecular weight of 170.64 g/mol. Its IUPAC name is (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
PubChem CID89328698
Molecular FormulaC9H11ClO
Molecular Weight170.64 g/mol
Exact Mass170.05
IUPAC Name(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
SMILESC=C/C=C\C(=C/C(=C)Cl)OC
InChIInChI=1S/C9H11ClO/c1-4-5-6-9(11-3)7-8(2)10/h4-7H,1-2H2,3H3/b6-5-,9-7+
InChIKeyHIFCDJFFIXRMHG-BZWSEGBZSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 53.01
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 (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene?
The IUPAC name of (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene (CID 89328698) is (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene.
What is the SMILES notation for (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene?
The canonical SMILES for (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene is C=C/C=C\C(=C/C(=C)Cl)OC.
What is the InChIKey of (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene?
The InChIKey is HIFCDJFFIXRMHG-BZWSEGBZSA-N. The full InChI is InChI=1S/C9H11ClO/c1-4-5-6-9(11-3)7-8(2)10/h4-7H,1-2H2,3H3/b6-5-,9-7+.
What are the key properties of (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene?
(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene has a molecular weight of 170.64 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene is sourced from PubChem (CID 89328698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).