methyl (E)-2,2-dichloro-3-methylhex-4-enoate

C8H12Cl2O2 — CID 13085120

IUPACmethyl (E)-2,2-dichloro-3-methylhex-4-enoate
SMILESC/C=C/C(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C8H12Cl2O2/c1-4-5-6(2)8(9,10)7(11)12-3/h4-6H,1-3H3/b5-4+
InChIKeyUYEOTIVEAWMWDS-SNAWJCMRSA-N
MW211.09 g/mol
LogP2.55
Rot. Bonds3

About methyl (E)-2,2-dichloro-3-methylhex-4-enoate

methyl (E)-2,2-dichloro-3-methylhex-4-enoate (PubChem CID 13085120) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is methyl (E)-2,2-dichloro-3-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2-dichloro-3-methylhex-4-enoate
PubChem CID13085120
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Namemethyl (E)-2,2-dichloro-3-methylhex-4-enoate
SMILESC/C=C/C(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C8H12Cl2O2/c1-4-5-6(2)8(9,10)7(11)12-3/h4-6H,1-3H3/b5-4+
InChIKeyUYEOTIVEAWMWDS-SNAWJCMRSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2-dichloro-3-methylhex-4-enoate?
The IUPAC name of methyl (E)-2,2-dichloro-3-methylhex-4-enoate (CID 13085120) is methyl (E)-2,2-dichloro-3-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-2,2-dichloro-3-methylhex-4-enoate?
The canonical SMILES for methyl (E)-2,2-dichloro-3-methylhex-4-enoate is C/C=C/C(C)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl (E)-2,2-dichloro-3-methylhex-4-enoate?
The InChIKey is UYEOTIVEAWMWDS-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-4-5-6(2)8(9,10)7(11)12-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-2,2-dichloro-3-methylhex-4-enoate?
methyl (E)-2,2-dichloro-3-methylhex-4-enoate has a molecular weight of 211.09 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2-dichloro-3-methylhex-4-enoate is sourced from PubChem (CID 13085120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).