2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate

C9H14Cl2O3 — CID 91117637

IUPAC2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CCC(O)CCl)C(=O)OCCCl
InChIInChI=1S/C9H14Cl2O3/c1-7(2-3-8(12)6-11)9(13)14-5-4-10/h2,8,12H,3-6H2,1H3
InChIKeyAGSLFZIRECILKL-UHFFFAOYSA-N
MW241.11 g/mol
LogP1.70
Rot. Bonds6

About 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate

2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate (PubChem CID 91117637) has the molecular formula C9H14Cl2O3 and a molecular weight of 241.11 g/mol. Its IUPAC name is 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate.

Molecular Properties

Compound Name2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
PubChem CID91117637
Molecular FormulaC9H14Cl2O3
Molecular Weight241.11 g/mol
Exact Mass240.03
IUPAC Name2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate
SMILESCC(=CCC(O)CCl)C(=O)OCCCl
InChIInChI=1S/C9H14Cl2O3/c1-7(2-3-8(12)6-11)9(13)14-5-4-10/h2,8,12H,3-6H2,1H3
InChIKeyAGSLFZIRECILKL-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-Chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 57221529
ethyl (E,4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
CID 89758184
ethyl (E,4R,5R)-6-chloro-5-hydroxy-4-methylhex-2-enoate
CID 89758185
ethyl (E,4R,5R)-6-chloro-4-ethyl-5-hydroxyhex-2-enoate
CID 89758187
6-Chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57079578
(2-Chloroacetyl) 5-hydroxy-2-methylpent-2-enoate
CID 57289986
Oxiran-2-ylmethyl 4,6-dichloro-5-hydroxy-2-methylhex-2-enoate
CID 57318194
(E)-6-chloro-5-hydroxy-2-methylhex-2-enoic acid
CID 87108396
(E)-5-chloro-4-hydroxy-2-methylhex-2-enoic acid
CID 88801608
(E)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 89754985
ethyl (E,5R)-6-chloro-5-hydroxyhex-2-enoate
CID 89771362
5-(2-Chloroacetyl)oxy-2-methylhex-2-enoic acid
CID 90694238

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The IUPAC name of 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate (CID 91117637) is 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate.
What is the SMILES notation for 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The canonical SMILES for 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate is CC(=CCC(O)CCl)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
The InChIKey is AGSLFZIRECILKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O3/c1-7(2-3-8(12)6-11)9(13)14-5-4-10/h2,8,12H,3-6H2,1H3.
What are the key properties of 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate?
2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate has a molecular weight of 241.11 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 6-chloro-5-hydroxy-2-methylhex-2-enoate is sourced from PubChem (CID 91117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).