tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate

C11H19ClO3 — CID 86054073

IUPACtert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
SMILESC=CC(C)(Cl)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO3/c1-6-11(5,12)8(13)7-9(14)15-10(2,3)4/h6,8,13H,1,7H2,2-5H3
InChIKeyMJXKRSUEVNASOC-UHFFFAOYSA-N
MW234.72 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate

tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate (PubChem CID 86054073) has the molecular formula C11H19ClO3 and a molecular weight of 234.72 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
PubChem CID86054073
Molecular FormulaC11H19ClO3
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Nametert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
SMILESC=CC(C)(Cl)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClO3/c1-6-11(5,12)8(13)7-9(14)15-10(2,3)4/h6,8,13H,1,7H2,2-5H3
InChIKeyMJXKRSUEVNASOC-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate?
The IUPAC name of tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate (CID 86054073) is tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate.
What is the SMILES notation for tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate?
The canonical SMILES for tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate is C=CC(C)(Cl)C(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate?
The InChIKey is MJXKRSUEVNASOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO3/c1-6-11(5,12)8(13)7-9(14)15-10(2,3)4/h6,8,13H,1,7H2,2-5H3.
What are the key properties of tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate?
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate has a molecular weight of 234.72 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate is sourced from PubChem (CID 86054073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).