methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate

C10H13ClO3 — CID 87059730

IUPACmethyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate
SMILESC=C/C(=C(Cl)\C=C/C)[C@@H](O)C(=O)OC
InChIInChI=1S/C10H13ClO3/c1-4-6-8(11)7(5-2)9(12)10(13)14-3/h4-6,9,12H,2H2,1,3H3/b6-4-,8-7-/t9-/m1/s1
InChIKeyBJENOZDXZQROJW-KBVHLVLMSA-N
MW216.66 g/mol
LogP1.78
Rot. Bonds4

About methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate

methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate (PubChem CID 87059730) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate
PubChem CID87059730
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Namemethyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate
SMILESC=C/C(=C(Cl)\C=C/C)[C@@H](O)C(=O)OC
InChIInChI=1S/C10H13ClO3/c1-4-6-8(11)7(5-2)9(12)10(13)14-3/h4-6,9,12H,2H2,1,3H3/b6-4-,8-7-/t9-/m1/s1
InChIKeyBJENOZDXZQROJW-KBVHLVLMSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate?
The IUPAC name of methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate (CID 87059730) is methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate.
What is the SMILES notation for methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate?
The canonical SMILES for methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate is C=C/C(=C(Cl)\C=C/C)[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate?
The InChIKey is BJENOZDXZQROJW-KBVHLVLMSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-4-6-8(11)7(5-2)9(12)10(13)14-3/h4-6,9,12H,2H2,1,3H3/b6-4-,8-7-/t9-/m1/s1.
What are the key properties of methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate?
methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate has a molecular weight of 216.66 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3Z,5Z)-4-chloro-3-ethenyl-2-hydroxyhepta-3,5-dienoate is sourced from PubChem (CID 87059730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).