4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid

C19H28O6 — CID 168842386

IUPAC4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
SMILESCOc1ccc(OCCCC(=O)OC(C)(C)C)cc1CCCC(=O)O
InChIInChI=1S/C19H28O6/c1-19(2,3)25-18(22)9-6-12-24-15-10-11-16(23-4)14(13-15)7-5-8-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyVNZIEISUCSCVNR-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.60
Rot. Bonds10

About 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid

4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid (PubChem CID 168842386) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
PubChem CID168842386
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
SMILESCOc1ccc(OCCCC(=O)OC(C)(C)C)cc1CCCC(=O)O
InChIInChI=1S/C19H28O6/c1-19(2,3)25-18(22)9-6-12-24-15-10-11-16(23-4)14(13-15)7-5-8-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyVNZIEISUCSCVNR-UHFFFAOYSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid with MolForge

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Related Compounds

tert-butyl 6-[2-methoxy-5-(4-methoxybenzoyl)phenyl]hexanoate
CID 25181169
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
CID 170892521

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid?
The IUPAC name of 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid (CID 168842386) is 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid is COc1ccc(OCCCC(=O)OC(C)(C)C)cc1CCCC(=O)O.
What is the InChIKey of 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid?
The InChIKey is VNZIEISUCSCVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-19(2,3)25-18(22)9-6-12-24-15-10-11-16(23-4)14(13-15)7-5-8-17(20)21/h10-11,13H,5-9,12H2,1-4H3,(H,20,21).
What are the key properties of 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid?
4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid is sourced from PubChem (CID 168842386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).