4-chlorobutyl (E)-3-methylhex-2-enoate

C11H19ClO2 — CID 90088777

IUPAC4-chlorobutyl (E)-3-methylhex-2-enoate
SMILESCCC/C(C)=C/C(=O)OCCCCCl
InChIInChI=1S/C11H19ClO2/c1-3-6-10(2)9-11(13)14-8-5-4-7-12/h9H,3-8H2,1-2H3/b10-9+
InChIKeyXKPNIXGJEYGUPP-MDZDMXLPSA-N
MW218.72 g/mol
LogP3.30
Rot. Bonds7

About 4-chlorobutyl (E)-3-methylhex-2-enoate

4-chlorobutyl (E)-3-methylhex-2-enoate (PubChem CID 90088777) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 4-chlorobutyl (E)-3-methylhex-2-enoate.

Molecular Properties

Compound Name4-chlorobutyl (E)-3-methylhex-2-enoate
PubChem CID90088777
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name4-chlorobutyl (E)-3-methylhex-2-enoate
SMILESCCC/C(C)=C/C(=O)OCCCCCl
InChIInChI=1S/C11H19ClO2/c1-3-6-10(2)9-11(13)14-8-5-4-7-12/h9H,3-8H2,1-2H3/b10-9+
InChIKeyXKPNIXGJEYGUPP-MDZDMXLPSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.30
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-methylhex-2-enoate?
The IUPAC name of 4-chlorobutyl (E)-3-methylhex-2-enoate (CID 90088777) is 4-chlorobutyl (E)-3-methylhex-2-enoate.
What is the SMILES notation for 4-chlorobutyl (E)-3-methylhex-2-enoate?
The canonical SMILES for 4-chlorobutyl (E)-3-methylhex-2-enoate is CCC/C(C)=C/C(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl (E)-3-methylhex-2-enoate?
The InChIKey is XKPNIXGJEYGUPP-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-3-6-10(2)9-11(13)14-8-5-4-7-12/h9H,3-8H2,1-2H3/b10-9+.
What are the key properties of 4-chlorobutyl (E)-3-methylhex-2-enoate?
4-chlorobutyl (E)-3-methylhex-2-enoate has a molecular weight of 218.72 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (E)-3-methylhex-2-enoate is sourced from PubChem (CID 90088777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).