methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate

C9H13ClO3 — CID 121367179

IUPACmethyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate
SMILESCOC(=O)[C@@H](O)C/C=C\C=C/CCl
InChIInChI=1S/C9H13ClO3/c1-13-9(12)8(11)6-4-2-3-5-7-10/h2-5,8,11H,6-7H2,1H3/b4-2-,5-3-/t8-/m0/s1
InChIKeyMQNNASNTQVIOBG-XZDMFAGCSA-N
MW204.65 g/mol
LogP1.26
Rot. Bonds5

About methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate

methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate (PubChem CID 121367179) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate
PubChem CID121367179
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namemethyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate
SMILESCOC(=O)[C@@H](O)C/C=C\C=C/CCl
InChIInChI=1S/C9H13ClO3/c1-13-9(12)8(11)6-4-2-3-5-7-10/h2-5,8,11H,6-7H2,1H3/b4-2-,5-3-/t8-/m0/s1
InChIKeyMQNNASNTQVIOBG-XZDMFAGCSA-N
XLogP1.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate?
The IUPAC name of methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate (CID 121367179) is methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate.
What is the SMILES notation for methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate?
The canonical SMILES for methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate is COC(=O)[C@@H](O)C/C=C\C=C/CCl.
What is the InChIKey of methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate?
The InChIKey is MQNNASNTQVIOBG-XZDMFAGCSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-13-9(12)8(11)6-4-2-3-5-7-10/h2-5,8,11H,6-7H2,1H3/b4-2-,5-3-/t8-/m0/s1.
What are the key properties of methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate?
methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate has a molecular weight of 204.65 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4Z,6Z)-8-chloro-2-hydroxyocta-4,6-dienoate is sourced from PubChem (CID 121367179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).