ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate

C14H23ClO3 — CID 123643013

IUPACethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
SMILESCCC=CCC[C@H](C=CC(=O)OCC)[C@@H](O)CCl
InChIInChI=1S/C14H23ClO3/c1-3-5-6-7-8-12(13(16)11-15)9-10-14(17)18-4-2/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyWNZLPJIIJYJIBE-OLZOCXBDSA-N
MW274.79 g/mol
LogP3.07
Rot. Bonds9

About ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate

ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate (PubChem CID 123643013) has the molecular formula C14H23ClO3 and a molecular weight of 274.79 g/mol. Its IUPAC name is ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
PubChem CID123643013
Molecular FormulaC14H23ClO3
Molecular Weight274.79 g/mol
Exact Mass274.13
IUPAC Nameethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate
SMILESCCC=CCC[C@H](C=CC(=O)OCC)[C@@H](O)CCl
InChIInChI=1S/C14H23ClO3/c1-3-5-6-7-8-12(13(16)11-15)9-10-14(17)18-4-2/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyWNZLPJIIJYJIBE-OLZOCXBDSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.07
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate
CID 162406237
tert-butyl (E,4R,5S)-4-ethyl-5-hydroxyhept-2-enoate
CID 89592705
ethyl (E,4R,5S)-4-ethyl-5-hydroxyhept-2-enoate
CID 89592708
tert-butyl (E,4R,5S)-5-hydroxy-4-propylhept-2-enoate
CID 89592709
(E)-6-chloro-4-ethyl-5-hydroxyhex-2-enoic acid
CID 89755208
(2E,7E)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoic acid
CID 89755214
(E)-6-chloro-5-hydroxy-4-propan-2-ylhex-2-enoic acid
CID 89755286

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate?
The IUPAC name of ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate (CID 123643013) is ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate.
What is the SMILES notation for ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate?
The canonical SMILES for ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate is CCC=CCC[C@H](C=CC(=O)OCC)[C@@H](O)CCl.
What is the InChIKey of ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate?
The InChIKey is WNZLPJIIJYJIBE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23ClO3/c1-3-5-6-7-8-12(13(16)11-15)9-10-14(17)18-4-2/h5-6,9-10,12-13,16H,3-4,7-8,11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate?
ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate has a molecular weight of 274.79 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(1R)-2-chloro-1-hydroxyethyl]deca-2,7-dienoate is sourced from PubChem (CID 123643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).