methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate

C8H11ClO2 — CID 175080082

IUPACmethyl (2E)-4-chloro-3-methylhexa-2,4-dienoate
SMILESCC=C(Cl)/C(C)=C/C(=O)OC
InChIInChI=1S/C8H11ClO2/c1-4-7(9)6(2)5-8(10)11-3/h4-5H,1-3H3/b6-5+,7-4?
InChIKeyCTHDWVOMUPSHTR-ISXWXKPZSA-N
MW174.63 g/mol
LogP2.25
Rot. Bonds2

About methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate

methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate (PubChem CID 175080082) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-chloro-3-methylhexa-2,4-dienoate
PubChem CID175080082
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Namemethyl (2E)-4-chloro-3-methylhexa-2,4-dienoate
SMILESCC=C(Cl)/C(C)=C/C(=O)OC
InChIInChI=1S/C8H11ClO2/c1-4-7(9)6(2)5-8(10)11-3/h4-5H,1-3H3/b6-5+,7-4?
InChIKeyCTHDWVOMUPSHTR-ISXWXKPZSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate (CID 175080082) is methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate is CC=C(Cl)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate?
The InChIKey is CTHDWVOMUPSHTR-ISXWXKPZSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-4-7(9)6(2)5-8(10)11-3/h4-5H,1-3H3/b6-5+,7-4?.
What are the key properties of methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate?
methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate has a molecular weight of 174.63 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-chloro-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 175080082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).