tert-butyl (E)-7-chlorohept-2-enoate

C11H19ClO2 — CID 15346814

IUPACtert-butyl (E)-7-chlorohept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCCl
InChIInChI=1S/C11H19ClO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyPHQLCBTWHHXIRL-SOFGYWHQSA-N
MW218.72 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl (E)-7-chlorohept-2-enoate

tert-butyl (E)-7-chlorohept-2-enoate (PubChem CID 15346814) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is tert-butyl (E)-7-chlorohept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-chlorohept-2-enoate
PubChem CID15346814
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Nametert-butyl (E)-7-chlorohept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCCCl
InChIInChI=1S/C11H19ClO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyPHQLCBTWHHXIRL-SOFGYWHQSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.29
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-trans-2-hexenoic acid ethyl ester
CID 13591811
(E)-tert-Butyl hept-2-enoate
CID 15636290
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate
CID 177342673
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
Ethyl 7-chlorohept-2-enoate
CID 11469562
tert-butyl (Z)-6-chloro-6-(2,2,2-trifluoroacetyl)oxyhex-2-enoate
CID 9839942
tert-butyl (E)-5-chloropent-2-enoate
CID 13484265
(E)-ethyl 7-chlorohept-2-enoate
CID 10050447
ethyl (E)-6-chloro-3-methylhex-2-enoate
CID 13777404
methyl (E)-4-chlorohept-2-enoate
CID 20288670
propyl (E)-4-chlorohex-2-enoate
CID 20288671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-chlorohept-2-enoate?
The IUPAC name of tert-butyl (E)-7-chlorohept-2-enoate (CID 15346814) is tert-butyl (E)-7-chlorohept-2-enoate.
What is the SMILES notation for tert-butyl (E)-7-chlorohept-2-enoate?
The canonical SMILES for tert-butyl (E)-7-chlorohept-2-enoate is CC(C)(C)OC(=O)/C=C/CCCCCl.
What is the InChIKey of tert-butyl (E)-7-chlorohept-2-enoate?
The InChIKey is PHQLCBTWHHXIRL-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of tert-butyl (E)-7-chlorohept-2-enoate?
tert-butyl (E)-7-chlorohept-2-enoate has a molecular weight of 218.72 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-chlorohept-2-enoate is sourced from PubChem (CID 15346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).