methyl (4Z,6E)-7-chloroocta-4,6-dienoate

C9H13ClO2 — CID 131856006

IUPACmethyl (4Z,6E)-7-chloroocta-4,6-dienoate
SMILESCOC(=O)CC/C=C\C=C(/C)Cl
InChIInChI=1S/C9H13ClO2/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H,5,7H2,1-2H3/b4-3-,8-6+
InChIKeySENDOAXKMZXRMH-OONGGIDMSA-N
MW188.65 g/mol
LogP2.64
Rot. Bonds4

About methyl (4Z,6E)-7-chloroocta-4,6-dienoate

methyl (4Z,6E)-7-chloroocta-4,6-dienoate (PubChem CID 131856006) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is methyl (4Z,6E)-7-chloroocta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4Z,6E)-7-chloroocta-4,6-dienoate
PubChem CID131856006
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Namemethyl (4Z,6E)-7-chloroocta-4,6-dienoate
SMILESCOC(=O)CC/C=C\C=C(/C)Cl
InChIInChI=1S/C9H13ClO2/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H,5,7H2,1-2H3/b4-3-,8-6+
InChIKeySENDOAXKMZXRMH-OONGGIDMSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6E)-7-chloroocta-4,6-dienoate?
The IUPAC name of methyl (4Z,6E)-7-chloroocta-4,6-dienoate (CID 131856006) is methyl (4Z,6E)-7-chloroocta-4,6-dienoate.
What is the SMILES notation for methyl (4Z,6E)-7-chloroocta-4,6-dienoate?
The canonical SMILES for methyl (4Z,6E)-7-chloroocta-4,6-dienoate is COC(=O)CC/C=C\C=C(/C)Cl.
What is the InChIKey of methyl (4Z,6E)-7-chloroocta-4,6-dienoate?
The InChIKey is SENDOAXKMZXRMH-OONGGIDMSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-8(10)6-4-3-5-7-9(11)12-2/h3-4,6H,5,7H2,1-2H3/b4-3-,8-6+.
What are the key properties of methyl (4Z,6E)-7-chloroocta-4,6-dienoate?
methyl (4Z,6E)-7-chloroocta-4,6-dienoate has a molecular weight of 188.65 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6E)-7-chloroocta-4,6-dienoate is sourced from PubChem (CID 131856006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).