methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate

C11H15ClO3 — CID 138517173

IUPACmethyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate
SMILESC=C(C)/C(Cl)=C\C(C(=O)OC)=C(/C)OC
InChIInChI=1S/C11H15ClO3/c1-7(2)10(12)6-9(8(3)14-4)11(13)15-5/h6H,1H2,2-5H3/b9-8-,10-6+
InChIKeySYZGHNFJKRJQHN-GEZUXRPRSA-N
MW230.69 g/mol
LogP2.78
Rot. Bonds4

About methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate

methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate (PubChem CID 138517173) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate
PubChem CID138517173
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Namemethyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate
SMILESC=C(C)/C(Cl)=C\C(C(=O)OC)=C(/C)OC
InChIInChI=1S/C11H15ClO3/c1-7(2)10(12)6-9(8(3)14-4)11(13)15-5/h6H,1H2,2-5H3/b9-8-,10-6+
InChIKeySYZGHNFJKRJQHN-GEZUXRPRSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate (CID 138517173) is methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate is C=C(C)/C(Cl)=C\C(C(=O)OC)=C(/C)OC.
What is the InChIKey of methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate?
The InChIKey is SYZGHNFJKRJQHN-GEZUXRPRSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-7(2)10(12)6-9(8(3)14-4)11(13)15-5/h6H,1H2,2-5H3/b9-8-,10-6+.
What are the key properties of methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate?
methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate has a molecular weight of 230.69 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,3E)-4-chloro-2-(1-methoxyethylidene)-5-methylhexa-3,5-dienoate is sourced from PubChem (CID 138517173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).