ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate

C19H27NO4 — CID 10592769

IUPACethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C19H27NO4/c1-8-24-17(21)18(4,5)19(12-20,13(2)3)14-9-10-15(22-6)16(11-14)23-7/h9-11,13H,8H2,1-7H3/t19-/m1/s1
InChIKeyVGEGGYDICAJULB-LJQANCHMSA-N
MW333.43 g/mol
LogP3.71
Rot. Bonds7

About ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate

ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate (PubChem CID 10592769) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
PubChem CID10592769
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C19H27NO4/c1-8-24-17(21)18(4,5)19(12-20,13(2)3)14-9-10-15(22-6)16(11-14)23-7/h9-11,13H,8H2,1-7H3/t19-/m1/s1
InChIKeyVGEGGYDICAJULB-LJQANCHMSA-N
XLogP3.71
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate?
The IUPAC name of ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate (CID 10592769) is ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate.
What is the SMILES notation for ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate?
The canonical SMILES for ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate is CCOC(=O)C(C)(C)[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate?
The InChIKey is VGEGGYDICAJULB-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27NO4/c1-8-24-17(21)18(4,5)19(12-20,13(2)3)14-9-10-15(22-6)16(11-14)23-7/h9-11,13H,8H2,1-7H3/t19-/m1/s1.
What are the key properties of ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate?
ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate has a molecular weight of 333.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-cyano-3-(3,4-dimethoxyphenyl)-2,2,4-trimethylpentanoate is sourced from PubChem (CID 10592769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).