tert-butyl (E)-5-chloropent-2-enoate

C9H15ClO2 — CID 13484265

IUPACtert-butyl (E)-5-chloropent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCl
InChIInChI=1S/C9H15ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+
InChIKeyYYKKCQHUXYYKGC-GQCTYLIASA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (E)-5-chloropent-2-enoate

tert-butyl (E)-5-chloropent-2-enoate (PubChem CID 13484265) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is tert-butyl (E)-5-chloropent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-chloropent-2-enoate
PubChem CID13484265
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nametert-butyl (E)-5-chloropent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCCl
InChIInChI=1S/C9H15ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+
InChIKeyYYKKCQHUXYYKGC-GQCTYLIASA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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)-pent-2-enoate
CID 5463546
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (E)-4-chloropent-2-enoate
CID 11629648
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
Tert-butyl (e)-4-chlorobut-2-enoate
CID 13555865
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
(1-Methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate
CID 86051226
(z)-Ethyl 2-(chloromethyl)pent-2-enoate
CID 129713528
ethyl (E)-5-chloro-2-methylpent-2-enoate
CID 13484267
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
ethyl (Z)-5-chloropent-2-enoate
CID 23260458
ethyl (Z)-5-chloro-2-methylpent-2-enoate
CID 23260459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-chloropent-2-enoate?
The IUPAC name of tert-butyl (E)-5-chloropent-2-enoate (CID 13484265) is tert-butyl (E)-5-chloropent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-chloropent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-chloropent-2-enoate is CC(C)(C)OC(=O)/C=C/CCCl.
What is the InChIKey of tert-butyl (E)-5-chloropent-2-enoate?
The InChIKey is YYKKCQHUXYYKGC-GQCTYLIASA-N. The full InChI is InChI=1S/C9H15ClO2/c1-9(2,3)12-8(11)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+.
What are the key properties of tert-butyl (E)-5-chloropent-2-enoate?
tert-butyl (E)-5-chloropent-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-chloropent-2-enoate is sourced from PubChem (CID 13484265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).