tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate

C12H21ClO2 — CID 142038410

IUPACtert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)CC(C)CCl
InChIInChI=1S/C12H21ClO2/c1-9(6-10(2)8-13)7-11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/b9-7-
InChIKeySPENVFDLMKVKAW-CLFYSBASSA-N
MW232.75 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate

tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate (PubChem CID 142038410) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
PubChem CID142038410
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Nametert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)CC(C)CCl
InChIInChI=1S/C12H21ClO2/c1-9(6-10(2)8-13)7-11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/b9-7-
InChIKeySPENVFDLMKVKAW-CLFYSBASSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
ethyl (E)-6-chloro-3-methylhex-2-enoate
CID 13777404
(E)-Ethyl 7-chloro-3-methylhept-2-enoate
CID 86619563
tert-butyl (Z)-5-chloro-3-methylpent-2-enoate
CID 88486909
tert-butyl (E)-3,5-dimethylhex-2-enoate
CID 89976464
4-chlorobutyl (E)-3,4-dimethylpent-2-enoate
CID 90088771
4-chlorobutyl (E)-3-methylhex-2-enoate
CID 90088777
4-chlorobutyl (E)-3-cyclopropylbut-2-enoate
CID 90088825
Ethyl 7-chloro-3-methylhept-2-enoate
CID 90780035
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
4-Chlorobutyl 3-methylhex-2-enoate
CID 123507122
Tert-butyl 3,5-dimethylhex-2-enoate
CID 123724295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate?
The IUPAC name of tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate (CID 142038410) is tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate.
What is the SMILES notation for tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate?
The canonical SMILES for tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate is C/C(=C/C(=O)OC(C)(C)C)CC(C)CCl.
What is the InChIKey of tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate?
The InChIKey is SPENVFDLMKVKAW-CLFYSBASSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-9(6-10(2)8-13)7-11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/b9-7-.
What are the key properties of tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate?
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate has a molecular weight of 232.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate is sourced from PubChem (CID 142038410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).