2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid

C16H24O5 — CID 82111127

IUPAC2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C16H24O5/c1-6-16(7-2,15(17)18)10-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyDPWKIIPHINWKER-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.15
Rot. Bonds8

About 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid

2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid (PubChem CID 82111127) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
PubChem CID82111127
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C16H24O5/c1-6-16(7-2,15(17)18)10-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-9H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyDPWKIIPHINWKER-UHFFFAOYSA-N
XLogP3.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2,2-bis[(3,4,5-trimethoxyphenyl)methyl]propanedioate
CID 19020979
2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129022
2,3-dimethyl-1,4-bis(3,4,5-trimethoxyphenyl)butane-2,3-diol
CID 10939314
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117453769
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
[[2-(3,4,5-trimethoxyphenyl)ethanethioyl]amino]carbamic acid
CID 19858435
2-amino-2-(5-ethyl-2,3-dimethoxyphenyl)acetic acid
CID 117350532
N-ethoxy-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168994
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid (CID 82111127) is 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid is CCC(CC)(Cc1cc(OC)c(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid?
The InChIKey is DPWKIIPHINWKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-6-16(7-2,15(17)18)10-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-9H,6-7,10H2,1-5H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid?
2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid has a molecular weight of 296.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 82111127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).