ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate

C16H23ClO3 — CID 62398382

IUPACethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(C(C)C)C(O)(CC)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClO3/c1-5-16(19,12-8-7-9-13(17)10-12)14(11(3)4)15(18)20-6-2/h7-11,14,19H,5-6H2,1-4H3
InChIKeyVYJHLGYJSPNTOP-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.77
Rot. Bonds6

About ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate

ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate (PubChem CID 62398382) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
PubChem CID62398382
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Nameethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
SMILESCCOC(=O)C(C(C)C)C(O)(CC)c1cccc(Cl)c1
InChIInChI=1S/C16H23ClO3/c1-5-16(19,12-8-7-9-13(17)10-12)14(11(3)4)15(18)20-6-2/h7-11,14,19H,5-6H2,1-4H3
InChIKeyVYJHLGYJSPNTOP-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
ethyl 3-hydroxy-5-methyl-3-phenyl-2-propan-2-ylhexanoate
CID 62396401
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 3-hydroxy-4-methoxy-3-phenyl-2-propan-2-ylbutanoate
CID 103465940
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940
ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
3-(3-chlorophenyl)-3-hydroxy-2,2-dimethylpentanoic acid
CID 62396288
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate (CID 62398382) is ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate is CCOC(=O)C(C(C)C)C(O)(CC)c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate?
The InChIKey is VYJHLGYJSPNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-5-16(19,12-8-7-9-13(17)10-12)14(11(3)4)15(18)20-6-2/h7-11,14,19H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate?
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate has a molecular weight of 298.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate is sourced from PubChem (CID 62398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).