4-chlorobutyl 3-methylhex-2-enoate

C11H19ClO2 — CID 123507122

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

About 4-chlorobutyl 3-methylhex-2-enoate

4-chlorobutyl 3-methylhex-2-enoate (PubChem CID 123507122) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 4-chlorobutyl 3-methylhex-2-enoate.

Molecular Properties

Compound Name4-chlorobutyl 3-methylhex-2-enoate
PubChem CID123507122
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name4-chlorobutyl 3-methylhex-2-enoate
SMILESCCCC(C)=CC(=O)OCCCCCl
InChIInChI=1S/C11H19ClO2/c1-3-6-10(2)9-11(13)14-8-5-4-7-12/h9H,3-8H2,1-2H3
InChIKeyXKPNIXGJEYGUPP-UHFFFAOYSA-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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Related Compounds

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
Ethyl 7-chlorohept-2-enoate
CID 11469562
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl 3-methylhex-2-enoate?
The IUPAC name of 4-chlorobutyl 3-methylhex-2-enoate (CID 123507122) is 4-chlorobutyl 3-methylhex-2-enoate.
What is the SMILES notation for 4-chlorobutyl 3-methylhex-2-enoate?
The canonical SMILES for 4-chlorobutyl 3-methylhex-2-enoate is CCCC(C)=CC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl 3-methylhex-2-enoate?
The InChIKey is XKPNIXGJEYGUPP-UHFFFAOYSA-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.
What are the key properties of 4-chlorobutyl 3-methylhex-2-enoate?
4-chlorobutyl 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 3-methylhex-2-enoate is sourced from PubChem (CID 123507122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).