tert-butyl 5-chloro-2-ethylidenepentanoate

C11H19ClO2 — CID 91174668

IUPACtert-butyl 5-chloro-2-ethylidenepentanoate
SMILESCC=C(CCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO2/c1-5-9(7-6-8-12)10(13)14-11(2,3)4/h5H,6-8H2,1-4H3
InChIKeyHDNLUTWBSMXHLS-UHFFFAOYSA-N
MW218.72 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 5-chloro-2-ethylidenepentanoate

tert-butyl 5-chloro-2-ethylidenepentanoate (PubChem CID 91174668) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-ethylidenepentanoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-ethylidenepentanoate
PubChem CID91174668
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 5-chloro-2-ethylidenepentanoate
SMILESCC=C(CCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO2/c1-5-9(7-6-8-12)10(13)14-11(2,3)4/h5H,6-8H2,1-4H3
InChIKeyHDNLUTWBSMXHLS-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
2-Chloroethyl 6-methyl-2-methylidenehept-5-enoate
CID 17800868
Cyclobut-1-enecarboxylic acid 4-chloro-butyl ester
CID 86657199
diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 87865505
tert-butyl (Z)-5-chloro-3-methylpent-2-enoate
CID 88486909
2-methylbutan-2-yl (2E)-2-ethylidenepentanoate
CID 89349652
Diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 90900701
tert-butyl (2E,4E)-2-(3-chloropropyl)-4-[(Z)-3-iodoprop-1-enyl]-6-methoxyhepta-2,4,6-trienoate
CID 118012078
diethyl (Z)-2-(3-chloropropyl)but-2-enedioate
CID 118131527
Ethyl 5-chlorocyclopentene-1-carboxylate
CID 122525694
Tert-butyl 2-tert-butyl-4-chlorocyclohexa-1,3-diene-1-carboxylate
CID 139918254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-ethylidenepentanoate?
The IUPAC name of tert-butyl 5-chloro-2-ethylidenepentanoate (CID 91174668) is tert-butyl 5-chloro-2-ethylidenepentanoate.
What is the SMILES notation for tert-butyl 5-chloro-2-ethylidenepentanoate?
The canonical SMILES for tert-butyl 5-chloro-2-ethylidenepentanoate is CC=C(CCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-chloro-2-ethylidenepentanoate?
The InChIKey is HDNLUTWBSMXHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-5-9(7-6-8-12)10(13)14-11(2,3)4/h5H,6-8H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-2-ethylidenepentanoate?
tert-butyl 5-chloro-2-ethylidenepentanoate has a molecular weight of 218.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-ethylidenepentanoate is sourced from PubChem (CID 91174668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).