ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate

C9H14Cl2O3 — CID 132524974

IUPACethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O3/c1-3-14-7(12)5-4-6(2)8(13)9(10)11/h4-6,8-9,13H,3H2,1-2H3/b5-4+/t6-,8-/m1/s1
InChIKeyBAUGLPUENHPHLM-IPNZIGHJSA-N
MW241.11 g/mol
LogP1.91
Rot. Bonds5

About ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate

ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate (PubChem CID 132524974) has the molecular formula C9H14Cl2O3 and a molecular weight of 241.11 g/mol. Its IUPAC name is ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
PubChem CID132524974
Molecular FormulaC9H14Cl2O3
Molecular Weight241.11 g/mol
Exact Mass240.03
IUPAC Nameethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(Cl)Cl
InChIInChI=1S/C9H14Cl2O3/c1-3-14-7(12)5-4-6(2)8(13)9(10)11/h4-6,8-9,13H,3H2,1-2H3/b5-4+/t6-,8-/m1/s1
InChIKeyBAUGLPUENHPHLM-IPNZIGHJSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 51.91
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

ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (E)-5-acetyloxy-4-methylhept-2-enoate
CID 14101659
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl (E,4R,5R)-5-hydroxy-6-oxo-4-propan-2-ylhept-2-enoate
CID 102450905
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate (CID 132524974) is ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(Cl)Cl.
What is the InChIKey of ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate?
The InChIKey is BAUGLPUENHPHLM-IPNZIGHJSA-N. The full InChI is InChI=1S/C9H14Cl2O3/c1-3-14-7(12)5-4-6(2)8(13)9(10)11/h4-6,8-9,13H,3H2,1-2H3/b5-4+/t6-,8-/m1/s1.
What are the key properties of ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate?
ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate has a molecular weight of 241.11 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-6,6-dichloro-5-hydroxy-4-methylhex-2-enoate is sourced from PubChem (CID 132524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).