ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate

C14H17ClO3 — CID 10778350

IUPACethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
SMILESC=CCC(O)(c1ccccc1)C(Cl)C(=O)OCC
InChIInChI=1S/C14H17ClO3/c1-3-10-14(17,11-8-6-5-7-9-11)12(15)13(16)18-4-2/h3,5-9,12,17H,1,4,10H2,2H3
InChIKeyDGANQTQGDKKKBY-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate

ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate (PubChem CID 10778350) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
PubChem CID10778350
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate
SMILESC=CCC(O)(c1ccccc1)C(Cl)C(=O)OCC
InChIInChI=1S/C14H17ClO3/c1-3-10-14(17,11-8-6-5-7-9-11)12(15)13(16)18-4-2/h3,5-9,12,17H,1,4,10H2,2H3
InChIKeyDGANQTQGDKKKBY-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.62
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'}

Analyze ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
3-phenylhex-5-ene-2,3-diol;phosphorous acid
CID 67770210
ethyl (2S)-2-[(2R)-2-methoxy-2-phenylethyl]-2-propylpent-4-enoate
CID 101053683
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
(2R,3S)-3-amino-2-phenyl-2-prop-2-enyloctanoic acid
CID 134957899
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
CID 12012726
1-phenylbut-3-ene-1,1-diol
CID 134892936
ethyl 2-chloro-3-oxopropanoate;toluene
CID 88523995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate?
The IUPAC name of ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate (CID 10778350) is ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate.
What is the SMILES notation for ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate?
The canonical SMILES for ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate is C=CCC(O)(c1ccccc1)C(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate?
The InChIKey is DGANQTQGDKKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-10-14(17,11-8-6-5-7-9-11)12(15)13(16)18-4-2/h3,5-9,12,17H,1,4,10H2,2H3.
What are the key properties of ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate?
ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate has a molecular weight of 268.74 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-hydroxy-3-phenylhex-5-enoate is sourced from PubChem (CID 10778350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).