3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid

C20H32O3 — CID 54466436

IUPAC3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid
SMILESCCCCCC(C)(C)c1cc(CCC(=O)O)cc(CC)c1OC
InChIInChI=1S/C20H32O3/c1-6-8-9-12-20(3,4)17-14-15(10-11-18(21)22)13-16(7-2)19(17)23-5/h13-14H,6-12H2,1-5H3,(H,21,22)
InChIKeyXFEWPQHEAJFJFI-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds10

About 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid

3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid (PubChem CID 54466436) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid
PubChem CID54466436
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid
SMILESCCCCCC(C)(C)c1cc(CCC(=O)O)cc(CC)c1OC
InChIInChI=1S/C20H32O3/c1-6-8-9-12-20(3,4)17-14-15(10-11-18(21)22)13-16(7-2)19(17)23-5/h13-14H,6-12H2,1-5H3,(H,21,22)
InChIKeyXFEWPQHEAJFJFI-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
CID 54404280
2-hydroxyethyl 3-(3-tert-butyl-5-ethyl-4-methoxyphenyl)propanoate
CID 21199855
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octyl formate
CID 174916179
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
2-hydroxyethyl 4-methoxy-3-methyl-5-(2-methylheptan-2-yl)benzoate
CID 54255494
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
CID 87831386
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
3-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-1-ol
CID 117379902

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid (CID 54466436) is 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid is CCCCCC(C)(C)c1cc(CCC(=O)O)cc(CC)c1OC.
What is the InChIKey of 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid?
The InChIKey is XFEWPQHEAJFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-8-9-12-20(3,4)17-14-15(10-11-18(21)22)13-16(7-2)19(17)23-5/h13-14H,6-12H2,1-5H3,(H,21,22).
What are the key properties of 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid?
3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid has a molecular weight of 320.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-methoxy-5-(2-methylheptan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 54466436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).