2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid

C16H24O5 — CID 154057350

IUPAC2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OC)c(OC)c1OC)C(=O)O
InChIInChI=1S/C16H24O5/c1-5-6-7-12(16(17)18)10-11-8-9-13(19-2)15(21-4)14(11)20-3/h8-9,12H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyZEAGMMSRWKMABE-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.15
Rot. Bonds9

About 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid

2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid (PubChem CID 154057350) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
PubChem CID154057350
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
SMILESCCCCC(Cc1ccc(OC)c(OC)c1OC)C(=O)O
InChIInChI=1S/C16H24O5/c1-5-6-7-12(16(17)18)10-11-8-9-13(19-2)15(21-4)14(11)20-3/h8-9,12H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyZEAGMMSRWKMABE-UHFFFAOYSA-N
XLogP3.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 150246943
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
N-pentan-2-yl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18089547
2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
CID 169488668
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023
2-(6-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352963
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
1-hept-3-ynyl-2,3,4-trimethoxybenzene
CID 83934109
4-hydroxy-2-[(2-methoxyphenyl)methyl]butanoic acid
CID 79419076

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid (CID 154057350) is 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid is CCCCC(Cc1ccc(OC)c(OC)c1OC)C(=O)O.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The InChIKey is ZEAGMMSRWKMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-6-7-12(16(17)18)10-11-8-9-13(19-2)15(21-4)14(11)20-3/h8-9,12H,5-7,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid has a molecular weight of 296.36 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 154057350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).