ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate

C10H17ClO3 — CID 123344027

IUPACethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@@H](C)[C@@H](O)CCl
InChIInChI=1S/C10H17ClO3/c1-4-14-10(13)8(3)5-7(2)9(12)6-11/h5,7,9,12H,4,6H2,1-3H3/t7-,9+/m1/s1
InChIKeyQQLHLOKEIOCZGW-APPZFPTMSA-N
MW220.70 g/mol
LogP1.73
Rot. Bonds5

About ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate

ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate (PubChem CID 123344027) has the molecular formula C10H17ClO3 and a molecular weight of 220.70 g/mol. Its IUPAC name is ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
PubChem CID123344027
Molecular FormulaC10H17ClO3
Molecular Weight220.70 g/mol
Exact Mass220.09
IUPAC Nameethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@@H](C)[C@@H](O)CCl
InChIInChI=1S/C10H17ClO3/c1-4-14-10(13)8(3)5-7(2)9(12)6-11/h5,7,9,12H,4,6H2,1-3H3/t7-,9+/m1/s1
InChIKeyQQLHLOKEIOCZGW-APPZFPTMSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 51.73
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
ethyl (E,4R,5R)-6-chloro-5-hydroxy-4-propan-2-ylhex-2-enoate
CID 89758188
ethyl (2E,4R,7Z)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
CID 89758190
6-Chloro-5-(5-chloro-2-methylpent-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57079578
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)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 89754985
ethyl (E,5R)-6-chloro-5-hydroxy-4-propan-2-ylhex-2-enoate
CID 89758191
ethyl (E,4R)-4-[(1R)-2-chloro-1-hydroxyethyl]-6-methylhept-2-enoate
CID 89759650

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate?
The IUPAC name of ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate (CID 123344027) is ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@@H](C)[C@@H](O)CCl.
What is the InChIKey of ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate?
The InChIKey is QQLHLOKEIOCZGW-APPZFPTMSA-N. The full InChI is InChI=1S/C10H17ClO3/c1-4-14-10(13)8(3)5-7(2)9(12)6-11/h5,7,9,12H,4,6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate?
ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate has a molecular weight of 220.70 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-6-chloro-5-hydroxy-2,4-dimethylhex-2-enoate is sourced from PubChem (CID 123344027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).