tert-butyl 5-chloro-3-(oxomethylidene)pentanoate

C10H15ClO3 — CID 141461647

IUPACtert-butyl 5-chloro-3-(oxomethylidene)pentanoate
SMILESCC(C)(C)OC(=O)CC(=C=O)CCCl
InChIInChI=1S/C10H15ClO3/c1-10(2,3)14-9(13)6-8(7-12)4-5-11/h4-6H2,1-3H3
InChIKeyRZOKQYINROFHEV-UHFFFAOYSA-N
MW218.68 g/mol
LogP2.11
Rot. Bonds4

About tert-butyl 5-chloro-3-(oxomethylidene)pentanoate

tert-butyl 5-chloro-3-(oxomethylidene)pentanoate (PubChem CID 141461647) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is tert-butyl 5-chloro-3-(oxomethylidene)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-3-(oxomethylidene)pentanoate
PubChem CID141461647
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Nametert-butyl 5-chloro-3-(oxomethylidene)pentanoate
SMILESCC(C)(C)OC(=O)CC(=C=O)CCCl
InChIInChI=1S/C10H15ClO3/c1-10(2,3)14-9(13)6-8(7-12)4-5-11/h4-6H2,1-3H3
InChIKeyRZOKQYINROFHEV-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate
CID 141303852
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 18-chlorooctadecanoate
CID 155896070
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 3-oxohept-6-ynoate
CID 121216833
ditert-butyl pentanedioate
CID 3016405
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 2-(methylamino)acetate;hydrochloride
CID 11252350
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-3-(oxomethylidene)pentanoate?
The IUPAC name of tert-butyl 5-chloro-3-(oxomethylidene)pentanoate (CID 141461647) is tert-butyl 5-chloro-3-(oxomethylidene)pentanoate.
What is the SMILES notation for tert-butyl 5-chloro-3-(oxomethylidene)pentanoate?
The canonical SMILES for tert-butyl 5-chloro-3-(oxomethylidene)pentanoate is CC(C)(C)OC(=O)CC(=C=O)CCCl.
What is the InChIKey of tert-butyl 5-chloro-3-(oxomethylidene)pentanoate?
The InChIKey is RZOKQYINROFHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-10(2,3)14-9(13)6-8(7-12)4-5-11/h4-6H2,1-3H3.
What are the key properties of tert-butyl 5-chloro-3-(oxomethylidene)pentanoate?
tert-butyl 5-chloro-3-(oxomethylidene)pentanoate has a molecular weight of 218.68 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-3-(oxomethylidene)pentanoate is sourced from PubChem (CID 141461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).