4-chlorobutyl (E)-3,4-dimethylpent-2-enoate

C11H19ClO2 — CID 90088771

IUPAC4-chlorobutyl (E)-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OCCCCCl)C(C)C
InChIInChI=1S/C11H19ClO2/c1-9(2)10(3)8-11(13)14-7-5-4-6-12/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyZIFRKEBDQOLVOP-CSKARUKUSA-N
MW218.72 g/mol
LogP3.15
Rot. Bonds6

About 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate

4-chlorobutyl (E)-3,4-dimethylpent-2-enoate (PubChem CID 90088771) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name4-chlorobutyl (E)-3,4-dimethylpent-2-enoate
PubChem CID90088771
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name4-chlorobutyl (E)-3,4-dimethylpent-2-enoate
SMILESC/C(=C\C(=O)OCCCCCl)C(C)C
InChIInChI=1S/C11H19ClO2/c1-9(2)10(3)8-11(13)14-7-5-4-6-12/h8-9H,4-7H2,1-3H3/b10-8+
InChIKeyZIFRKEBDQOLVOP-CSKARUKUSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate?
The IUPAC name of 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate (CID 90088771) is 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate.
What is the SMILES notation for 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate?
The canonical SMILES for 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate is C/C(=C\C(=O)OCCCCCl)C(C)C.
What is the InChIKey of 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate?
The InChIKey is ZIFRKEBDQOLVOP-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-9(2)10(3)8-11(13)14-7-5-4-6-12/h8-9H,4-7H2,1-3H3/b10-8+.
What are the key properties of 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate?
4-chlorobutyl (E)-3,4-dimethylpent-2-enoate has a molecular weight of 218.72 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 90088771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).